heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate

C84H167N5O6S2 — CID 177335731

IUPACheptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCSSCCC(NC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C84H167N5O6S2/c1-8-13-18-23-28-31-32-33-34-35-36-37-38-41-48-55-70-88(71-56-49-42-47-54-66-83(93)95-80(63-52-45-26-21-16-11-4)64-53-46-27-22-17-12-5)72-57-58-74-96-97-75-67-81(84(94)85-68-60-69-87(6)7)86-82(92)65-59-73-89(76-78(90)61-50-43-39-29-24-19-14-9-2)77-79(91)62-51-44-40-30-25-20-15-10-3/h33-34,78-81,90-91H,8-32,35-77H2,1-7H3,(H,85,94)(H,86,92)/b34-33-
InChIKeyZEQMCUSPYRQJOH-YHZPTAEISA-N
MW1407.42 g/mol
LogP23.05
Rot. Bonds80

About heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate

heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate (PubChem CID 177335731) has the molecular formula C84H167N5O6S2 and a molecular weight of 1407.42 g/mol. Its IUPAC name is heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate
PubChem CID177335731
Molecular FormulaC84H167N5O6S2
Molecular Weight1407.42 g/mol
Exact Mass1406.24
IUPAC Nameheptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCSSCCC(NC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C84H167N5O6S2/c1-8-13-18-23-28-31-32-33-34-35-36-37-38-41-48-55-70-88(71-56-49-42-47-54-66-83(93)95-80(63-52-45-26-21-16-11-4)64-53-46-27-22-17-12-5)72-57-58-74-96-97-75-67-81(84(94)85-68-60-69-87(6)7)86-82(92)65-59-73-89(76-78(90)61-50-43-39-29-24-19-14-9-2)77-79(91)62-51-44-40-30-25-20-15-10-3/h33-34,78-81,90-91H,8-32,35-77H2,1-7H3,(H,85,94)(H,86,92)/b34-33-
InChIKeyZEQMCUSPYRQJOH-YHZPTAEISA-N
XLogP23.05
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds80
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.42
LogP ≤ 523.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177335784
[(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate
CID 177335735
[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 177335725
[(Z)-non-2-enyl] 8-[4-[[3-[3-[decyl(2-hydroxydecyl)amino]propanoylamino]-4-[2-(diethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 177335802
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate (CID 177335731) is heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCSSCCC(NC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(=O)NCCCN(C)C.
What is the InChIKey of heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate?
The InChIKey is ZEQMCUSPYRQJOH-YHZPTAEISA-N. The full InChI is InChI=1S/C84H167N5O6S2/c1-8-13-18-23-28-31-32-33-34-35-36-37-38-41-48-55-70-88(71-56-49-42-47-54-66-83(93)95-80(63-52-45-26-21-16-11-4)64-53-46-27-22-17-12-5)72-57-58-74-96-97-75-67-81(84(94)85-68-60-69-87(6)7)86-82(92)65-59-73-89(76-78(90)61-50-43-39-29-24-19-14-9-2)77-79(91)62-51-44-40-30-25-20-15-10-3/h33-34,78-81,90-91H,8-32,35-77H2,1-7H3,(H,85,94)(H,86,92)/b34-33-.
What are the key properties of heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate?
heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate has a molecular weight of 1407.42 g/mol, XLogP of 23.05, 80 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate is sourced from PubChem (CID 177335731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).