3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide

C42H77NOS — CID 171420546

IUPAC3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)SCCC(=O)N(C)C
InChIInChI=1S/C42H77NOS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45-40-39-42(44)43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyFLMVVDMWNPEVDE-KWXKLSQISA-N
MW644.15 g/mol
LogP13.97
Rot. Bonds34

About 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide

3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide (PubChem CID 171420546) has the molecular formula C42H77NOS and a molecular weight of 644.15 g/mol. Its IUPAC name is 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide
PubChem CID171420546
Molecular FormulaC42H77NOS
Molecular Weight644.15 g/mol
Exact Mass643.57
IUPAC Name3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)SCCC(=O)N(C)C
InChIInChI=1S/C42H77NOS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45-40-39-42(44)43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyFLMVVDMWNPEVDE-KWXKLSQISA-N
XLogP13.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.15
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide with MolForge

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Related Compounds

(E)-N,N-dimethyldec-4-enamide
CID 13308680
N,N-dimethyl-3-nonyldocos-13-enamide
CID 123595893
(Z)-N,N-dimethyloctadec-9-enamide;phosphoric acid
CID 174485021
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide
CID 88559466
(E)-N,N-dimethyldec-3-enamide
CID 11321540
2-hexadecyl-3-oxodocosa-7,10,13,16-tetraenal
CID 91137190
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
(25Z)-N,N-dimethylhentriaconta-22,25-dien-10-amine
CID 175715549
(18E,21E)-N,N-dimethylheptacosa-18,21-dien-10-amine
CID 87170077

Frequently Asked Questions

What is the IUPAC name of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide?
The IUPAC name of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide (CID 171420546) is 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)SCCC(=O)N(C)C.
What is the InChIKey of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide?
The InChIKey is FLMVVDMWNPEVDE-KWXKLSQISA-N. The full InChI is InChI=1S/C42H77NOS/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45-40-39-42(44)43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide?
3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide has a molecular weight of 644.15 g/mol, XLogP of 13.97, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide is sourced from PubChem (CID 171420546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).