(4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine

C29H49NS — CID 163385480

IUPAC(4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine
SMILESCC/C=C\C/C=C\C/C=C\SCCN(CC)CC(C)C(C)/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C29H49NS/c1-6-9-11-13-15-17-19-21-23-28(4)29(5)27-30(8-3)24-26-31-25-22-20-18-16-14-12-10-7-2/h9-12,15-18,21-23,25,28-29H,6-8,13-14,19-20,24,26-27H2,1-5H3/b11-9-,12-10-,17-15-,18-16-,23-21-,25-22-
InChIKeyGHGGKVJEPAUNSQ-VNLNIMDBSA-N
MW443.79 g/mol
LogP8.99
Rot. Bonds19

About (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine

(4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine (PubChem CID 163385480) has the molecular formula C29H49NS and a molecular weight of 443.79 g/mol. Its IUPAC name is (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine.

Molecular Properties

Compound Name(4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine
PubChem CID163385480
Molecular FormulaC29H49NS
Molecular Weight443.79 g/mol
Exact Mass443.36
IUPAC Name(4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine
SMILESCC/C=C\C/C=C\C/C=C\SCCN(CC)CC(C)C(C)/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C29H49NS/c1-6-9-11-13-15-17-19-21-23-28(4)29(5)27-30(8-3)24-26-31-25-22-20-18-16-14-12-10-7-2/h9-12,15-18,21-23,25,28-29H,6-8,13-14,19-20,24,26-27H2,1-5H3/b11-9-,12-10-,17-15-,18-16-,23-21-,25-22-
InChIKeyGHGGKVJEPAUNSQ-VNLNIMDBSA-N
XLogP8.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.79
LogP ≤ 58.99
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 (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N,N,3-trimethyl-4-methylsulfanylhept-4-en-1-amine
CID 143782135
Ethyl-[2-[(6-methylcyclohexa-2,4-dien-1-yl)methylsulfanyl]ethyl]-dipropylazanium
CID 170124740

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine?
The IUPAC name of (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine (CID 163385480) is (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine.
What is the SMILES notation for (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine?
The canonical SMILES for (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine is CC/C=C\C/C=C\C/C=C\SCCN(CC)CC(C)C(C)/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine?
The InChIKey is GHGGKVJEPAUNSQ-VNLNIMDBSA-N. The full InChI is InChI=1S/C29H49NS/c1-6-9-11-13-15-17-19-21-23-28(4)29(5)27-30(8-3)24-26-31-25-22-20-18-16-14-12-10-7-2/h9-12,15-18,21-23,25,28-29H,6-8,13-14,19-20,24,26-27H2,1-5H3/b11-9-,12-10-,17-15-,18-16-,23-21-,25-22-.
What are the key properties of (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine?
(4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine has a molecular weight of 443.79 g/mol, XLogP of 8.99, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z)-N-[2-[(1Z,4Z,7Z)-deca-1,4,7-trienyl]sulfanylethyl]-N-ethyl-2,3-dimethyltrideca-4,7,10-trien-1-amine is sourced from PubChem (CID 163385480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).