2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide

C23H40N2O3S — CID 87874410

IUPAC2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide
SMILESC/C=C/C=C(/C=C/CCCCCCCCCC)OCC(=O)NCC(C)(C)SN=O
InChIInChI=1S/C23H40N2O3S/c1-5-7-9-10-11-12-13-14-15-16-18-21(17-8-6-2)28-19-22(26)24-20-23(3,4)29-25-27/h6,8,16-18H,5,7,9-15,19-20H2,1-4H3,(H,24,26)/b8-6+,18-16+,21-17-
InChIKeyRVVJBZZRVAAVEK-OBPPJURLSA-N
MW424.65 g/mol
LogP6.86
Rot. Bonds18

About 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide

2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide (PubChem CID 87874410) has the molecular formula C23H40N2O3S and a molecular weight of 424.65 g/mol. Its IUPAC name is 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide
PubChem CID87874410
Molecular FormulaC23H40N2O3S
Molecular Weight424.65 g/mol
Exact Mass424.28
IUPAC Name2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide
SMILESC/C=C/C=C(/C=C/CCCCCCCCCC)OCC(=O)NCC(C)(C)SN=O
InChIInChI=1S/C23H40N2O3S/c1-5-7-9-10-11-12-13-14-15-16-18-21(17-8-6-2)28-19-22(26)24-20-23(3,4)29-25-27/h6,8,16-18H,5,7,9-15,19-20H2,1-4H3,(H,24,26)/b8-6+,18-16+,21-17-
InChIKeyRVVJBZZRVAAVEK-OBPPJURLSA-N
XLogP6.86
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-heptadeca-2,4,6-trien-5-yloxyacetic acid
CID 173180809
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
(E)-N-butyldec-2-enamide
CID 160628271
[2-[[(Z)-octadec-9-enyl]amino]-2-oxoethyl] 2-hydroxyacetate
CID 87207736
[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl] 3-acetylsulfanyl-2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]propanoate
CID 87874551
N-(2-sulfanylethyl)dec-2-enamide
CID 88633886
2-[[(E)-hexadec-2-enoyl]amino]acetic acid
CID 139292150
2-(dodec-2-enoylamino)acetic acid
CID 75296754
2-bromo-N-[(E)-octadec-9-enyl]acetamide
CID 25125277
(E)-N-butyl-6-chlorohex-2-enamide
CID 154707012
N-(2-butyl-2-hydroxyoctyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152597506
N-(2-ethyl-2-hydroxyheptyl)tetradeca-2,6,8,10,12-pentaenamide
CID 152517013

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide?
The IUPAC name of 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide (CID 87874410) is 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide.
What is the SMILES notation for 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide?
The canonical SMILES for 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide is C/C=C/C=C(/C=C/CCCCCCCCCC)OCC(=O)NCC(C)(C)SN=O.
What is the InChIKey of 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide?
The InChIKey is RVVJBZZRVAAVEK-OBPPJURLSA-N. The full InChI is InChI=1S/C23H40N2O3S/c1-5-7-9-10-11-12-13-14-15-16-18-21(17-8-6-2)28-19-22(26)24-20-23(3,4)29-25-27/h6,8,16-18H,5,7,9-15,19-20H2,1-4H3,(H,24,26)/b8-6+,18-16+,21-17-.
What are the key properties of 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide?
2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide has a molecular weight of 424.65 g/mol, XLogP of 6.86, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,6E)-heptadeca-2,4,6-trien-5-yl]oxy-N-(2-methyl-2-nitrososulfanylpropyl)acetamide is sourced from PubChem (CID 87874410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).