5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine

C30H52N2S — CID 134568463

IUPAC5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine
SMILESC=C(C)NC(CC(C)C)C(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C30H52N2S/c1-22(2)14-12-15-26(9)16-13-17-27(10)18-19-33-21-30(24(5)6)32-28(11)29(20-23(3)4)31-25(7)8/h14,16,18,23,29-32H,5,7,11-13,15,17,19-21H2,1-4,6,8-10H3/b26-16+,27-18+
InChIKeyKXHLFKYNEMCHCC-PDXRHTQTSA-N
MW472.83 g/mol
LogP8.72
Rot. Bonds18

About 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine

5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine (PubChem CID 134568463) has the molecular formula C30H52N2S and a molecular weight of 472.83 g/mol. Its IUPAC name is 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine
PubChem CID134568463
Molecular FormulaC30H52N2S
Molecular Weight472.83 g/mol
Exact Mass472.39
IUPAC Name5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine
SMILESC=C(C)NC(CC(C)C)C(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C30H52N2S/c1-22(2)14-12-15-26(9)16-13-17-27(10)18-19-33-21-30(24(5)6)32-28(11)29(20-23(3)4)31-25(7)8/h14,16,18,23,29-32H,5,7,11-13,15,17,19-21H2,1-4,6,8-10H3/b26-16+,27-18+
InChIKeyKXHLFKYNEMCHCC-PDXRHTQTSA-N
XLogP8.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 58.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine?
The IUPAC name of 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine (CID 134568463) is 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine.
What is the SMILES notation for 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine?
The canonical SMILES for 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine is C=C(C)NC(CC(C)C)C(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C.
What is the InChIKey of 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine?
The InChIKey is KXHLFKYNEMCHCC-PDXRHTQTSA-N. The full InChI is InChI=1S/C30H52N2S/c1-22(2)14-12-15-26(9)16-13-17-27(10)18-19-33-21-30(24(5)6)32-28(11)29(20-23(3)4)31-25(7)8/h14,16,18,23,29-32H,5,7,11-13,15,17,19-21H2,1-4,6,8-10H3/b26-16+,27-18+.
What are the key properties of 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine?
5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine has a molecular weight of 472.83 g/mol, XLogP of 8.72, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]-3-N-prop-1-en-2-ylhex-1-ene-2,3-diamine is sourced from PubChem (CID 134568463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).