1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine

C27H46N2S — CID 146359034

IUPAC1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine
SMILESC=CNCCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C27H46N2S/c1-9-28-19-12-17-26(8)29-27(23(4)5)21-30-20-18-25(7)16-11-15-24(6)14-10-13-22(2)3/h9,13,15,18,27-29H,1,4,8,10-12,14,16-17,19-21H2,2-3,5-7H3/b24-15+,25-18+
InChIKeyZQURKDSUZKLFLL-NZCNRJORSA-N
MW430.75 g/mol
LogP7.70
Rot. Bonds18

About 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine

1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine (PubChem CID 146359034) has the molecular formula C27H46N2S and a molecular weight of 430.75 g/mol. Its IUPAC name is 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine.

Molecular Properties

Compound Name1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine
PubChem CID146359034
Molecular FormulaC27H46N2S
Molecular Weight430.75 g/mol
Exact Mass430.34
IUPAC Name1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine
SMILESC=CNCCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C27H46N2S/c1-9-28-19-12-17-26(8)29-27(23(4)5)21-30-20-18-25(7)16-11-15-24(6)14-10-13-22(2)3/h9,13,15,18,27-29H,1,4,8,10-12,14,16-17,19-21H2,2-3,5-7H3/b24-15+,25-18+
InChIKeyZQURKDSUZKLFLL-NZCNRJORSA-N
XLogP7.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine?
The IUPAC name of 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine (CID 146359034) is 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine.
What is the SMILES notation for 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine?
The canonical SMILES for 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine is C=CNCCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C.
What is the InChIKey of 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine?
The InChIKey is ZQURKDSUZKLFLL-NZCNRJORSA-N. The full InChI is InChI=1S/C27H46N2S/c1-9-28-19-12-17-26(8)29-27(23(4)5)21-30-20-18-25(7)16-11-15-24(6)14-10-13-22(2)3/h9,13,15,18,27-29H,1,4,8,10-12,14,16-17,19-21H2,2-3,5-7H3/b24-15+,25-18+.
What are the key properties of 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine?
1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine has a molecular weight of 430.75 g/mol, XLogP of 7.70, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethenyl-4-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]pent-4-ene-1,4-diamine is sourced from PubChem (CID 146359034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).