(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate

C31H50N2O3S2 — CID 138732250

IUPAC(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
SMILESCCC=CCC=CCCCCCC(CCCCCCC)C(C=O)OC(=O)N(C)CCSSc1ccccn1
InChIInChI=1S/C31H50N2O3S2/c1-4-6-8-10-11-12-13-14-16-18-22-28(21-17-15-9-7-5-2)29(27-34)36-31(35)33(3)25-26-37-38-30-23-19-20-24-32-30/h6,8,11-12,19-20,23-24,27-29H,4-5,7,9-10,13-18,21-22,25-26H2,1-3H3
InChIKeyFGSVFYGHLCTKCL-UHFFFAOYSA-N
MW562.89 g/mol
LogP9.30
Rot. Bonds23

About (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate

(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate (PubChem CID 138732250) has the molecular formula C31H50N2O3S2 and a molecular weight of 562.89 g/mol. Its IUPAC name is (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
PubChem CID138732250
Molecular FormulaC31H50N2O3S2
Molecular Weight562.89 g/mol
Exact Mass562.33
IUPAC Name(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
SMILESCCC=CCC=CCCCCCC(CCCCCCC)C(C=O)OC(=O)N(C)CCSSc1ccccn1
InChIInChI=1S/C31H50N2O3S2/c1-4-6-8-10-11-12-13-14-16-18-22-28(21-17-15-9-7-5-2)29(27-34)36-31(35)33(3)25-26-37-38-30-23-19-20-24-32-30/h6,8,11-12,19-20,23-24,27-29H,4-5,7,9-10,13-18,21-22,25-26H2,1-3H3
InChIKeyFGSVFYGHLCTKCL-UHFFFAOYSA-N
XLogP9.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.89
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate
CID 134500817
N-methyl-N-[2-[2-[methyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]-3-[7-(2-octylcyclopropyl)heptyl]dodecan-1-amine;2-[methyl-[1-(2-octylcyclopropyl)heptadecan-8-yl]amino]ethanethiol;(9Z,12Z)-N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]octadeca-9,12-dien-1-amine
CID 167690078
[(5E,8E,26E,29E)-pentatriaconta-5,8,26,29-tetraen-18-yl] N-[3-[ethyl(methyl)amino]propyl]-N-methylcarbamate
CID 54674626
(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-pyridin-2-ylsulfanyloctadecan-2-yl]tetracos-15-enamide
CID 152587535
2-pyridin-2-yloctadec-9-enoic acid
CID 67887728
tetratriaconta-3,6,25,28-tetraen-16-yl formate
CID 91592372
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
2-[carboxymethyl-[methyl-[2-(pyridin-2-yldisulfanyl)ethyl]amino]phosphoryl]acetic acid
CID 118426455
[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
CID 143394194
3-(dimethylamino)-2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-4-phenylbutanoic acid
CID 175133266
heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
CID 161313106
[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
CID 54671209

Frequently Asked Questions

What is the IUPAC name of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The IUPAC name of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate (CID 138732250) is (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate.
What is the SMILES notation for (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The canonical SMILES for (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate is CCC=CCC=CCCCCCC(CCCCCCC)C(C=O)OC(=O)N(C)CCSSc1ccccn1.
What is the InChIKey of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
The InChIKey is FGSVFYGHLCTKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O3S2/c1-4-6-8-10-11-12-13-14-16-18-22-28(21-17-15-9-7-5-2)29(27-34)36-31(35)33(3)25-26-37-38-30-23-19-20-24-32-30/h6,8,11-12,19-20,23-24,27-29H,4-5,7,9-10,13-18,21-22,25-26H2,1-3H3.
What are the key properties of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate?
(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate has a molecular weight of 562.89 g/mol, XLogP of 9.30, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 138732250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).