N1-[2-((1S)-1-[(3-Aminopropyl)amino]-4-[di(3-amino-propyl)amino]butylcarboxamido)ethyl]-3,4-di[oleyloxy]-benzamide

Catalog Number	ACM464926032
CAS	464926-03-2
Structure
Synonyms	N1,N1,N4-Tris(3-ammoniopropyl)-5-((2-(3,4-bis((Z)-octadec-9-en-1-yloxy)benzamido)ethyl)amino)-5-oxopentane-1,4-diaminium chloride
IUPAC Name	N-[2-[[(2S)-2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoyl]amino]ethyl]-3,4-bis[(Z)-octadec-9-enoxy]benzamide;pentahydrochloride
Molecular Weight	1164.86
Molecular Formula	C59H116Cl5N7O4
Canonical SMILES	CCCCCCCC/C=C\CCCCCCCCOC1=C(C=C(C=C1)C(=O)NCCNC(=O)[C@H](CCCN(CCCN)CCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.Cl.Cl.Cl.Cl.Cl
InChI	XUWJOLKERZXVGQ-XAGHHNLJSA-N
InChI Key	InChI=1S/C59H111N7O4.5ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51-69-56-41-40-54(53-57(56)70-52-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)58(67)64-46-47-65-59(68)55(63-45-36-42-60)39-35-48-66(49-37-43-61)50-38-44-62;;;;;/h17-20,40-41,53,55,63H,3-16,21-39,42-52,60-62H2,1-2H3,(H,64,67)(H,65,68);5*1H/b19-17-,20-18-;;;;;/t55-;;;;;/m0...../s1
Purity	>99%
Appearance	Powder
Complexity	1180
Covalently-Bonded Unit Count	6
Defined Atom Stereocenter Count	1
Exact Mass	1161.754
Heavy Atom Count	75
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	11
Hygroscopic	No
Isomeric SMILES	CCCCCCCC/C=C\CCCCCCCCOC1=C(C=C(C=C1)C(=O)NCCNC(=O)[C@H](CCCN(CCCN)CCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.Cl.Cl.Cl.Cl.Cl
Light Sensitive	No
Monoisotopic Mass	1161.753144
Percent Composition	C 60.83%, H 10.04%, Cl 15.22%, N 8.42%, O 5.49%
Rotatable Bond Count	53
Stability	1 Year
Storage Conditions	-20 °C
Storage Temperature	-20 °C
Topological Polar Surface Area	170 Ų

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N1-[2-((1S)-1-[(3-Aminopropyl)amino]-4-[di(3-amino-propyl)amino]butylcarboxamido)ethyl]-3,4-di[oleyloxy]-benzamide (464926-03-2)

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