8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane

C50H99N3O3S2 — CID 170756831

IUPAC8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane
SMILESC=CC(=O)/C(NCCCN(CCCCCCCC=O)CCCCCCCSSCCCCCCC)=C(\C)NC.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C32H61N3O2S2.C18H38O/c1-5-7-8-15-20-28-38-39-29-21-16-11-13-18-25-35(24-17-12-9-10-14-19-27-36)26-22-23-34-32(30(3)33-4)31(37)6-2;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h6,27,33-34H,2,5,7-26,28-29H2,1,3-4H3;18H,4-17H2,1-3H3/b32-30-;
InChIKeySMFIPWDAYGCVBA-GWLNUVCFSA-N
MW854.49 g/mol
LogP14.82
Rot. Bonds46

About 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane

8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane (PubChem CID 170756831) has the molecular formula C50H99N3O3S2 and a molecular weight of 854.49 g/mol. Its IUPAC name is 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane.

Molecular Properties

Compound Name8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane
PubChem CID170756831
Molecular FormulaC50H99N3O3S2
Molecular Weight854.49 g/mol
Exact Mass853.71
IUPAC Name8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane
SMILESC=CC(=O)/C(NCCCN(CCCCCCCC=O)CCCCCCCSSCCCCCCC)=C(\C)NC.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C32H61N3O2S2.C18H38O/c1-5-7-8-15-20-28-38-39-29-21-16-11-13-18-25-35(24-17-12-9-10-14-19-27-36)26-22-23-34-32(30(3)33-4)31(37)6-2;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h6,27,33-34H,2,5,7-26,28-29H2,1,3-4H3;18H,4-17H2,1-3H3/b32-30-;
InChIKeySMFIPWDAYGCVBA-GWLNUVCFSA-N
XLogP14.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.49
LogP ≤ 514.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
5-(2-methoxyethyl)nonane;8-[3-(2-methoxyethylsulfanylamino)propyl-(8-oxooctyl)amino]octanal;9-methoxyheptadecane
CID 170754994
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478
8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
(Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal
CID 142173677
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 171539023
ethane;9-methoxyheptadecane;2-methylnonyl 8-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-oxooctyl)amino]octanoate
CID 177064223

Frequently Asked Questions

What is the IUPAC name of 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane?
The IUPAC name of 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane (CID 170756831) is 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane.
What is the SMILES notation for 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane?
The canonical SMILES for 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane is C=CC(=O)/C(NCCCN(CCCCCCCC=O)CCCCCCCSSCCCCCCC)=C(\C)NC.CCCCCCCCC(CCCCCCCC)OC.
What is the InChIKey of 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane?
The InChIKey is SMFIPWDAYGCVBA-GWLNUVCFSA-N. The full InChI is InChI=1S/C32H61N3O2S2.C18H38O/c1-5-7-8-15-20-28-38-39-29-21-16-11-13-18-25-35(24-17-12-9-10-14-19-27-36)26-22-23-34-32(30(3)33-4)31(37)6-2;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h6,27,33-34H,2,5,7-26,28-29H2,1,3-4H3;18H,4-17H2,1-3H3/b32-30-;.
What are the key properties of 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane?
8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane has a molecular weight of 854.49 g/mol, XLogP of 14.82, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane is sourced from PubChem (CID 170756831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).