N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine

C26H43NS — CID 146358971

IUPACN-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C26H43NS/c1-9-10-17-25(8)27-26(22(4)5)20-28-19-18-24(7)16-12-15-23(6)14-11-13-21(2)3/h9,13,15,18,26-27H,1,4,8,10-12,14,16-17,19-20H2,2-3,5-7H3/b23-15+,24-18+
InChIKeyBDSAVHOAHRTQCG-IJTFWQNGSA-N
MW401.70 g/mol
LogP8.15
Rot. Bonds16

About N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine

N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine (PubChem CID 146358971) has the molecular formula C26H43NS and a molecular weight of 401.70 g/mol. Its IUPAC name is N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
PubChem CID146358971
Molecular FormulaC26H43NS
Molecular Weight401.70 g/mol
Exact Mass401.31
IUPAC NameN-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine
SMILESC=CCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C
InChIInChI=1S/C26H43NS/c1-9-10-17-25(8)27-26(22(4)5)20-28-19-18-24(7)16-12-15-23(6)14-11-13-21(2)3/h9,13,15,18,26-27H,1,4,8,10-12,14,16-17,19-20H2,2-3,5-7H3/b23-15+,24-18+
InChIKeyBDSAVHOAHRTQCG-IJTFWQNGSA-N
XLogP8.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.70
LogP ≤ 58.15
H-Bond Donors ≤ 51
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 N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
The IUPAC name of N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine (CID 146358971) is N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine.
What is the SMILES notation for N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
The canonical SMILES for N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine is C=CCCC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=C)C.
What is the InChIKey of N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
The InChIKey is BDSAVHOAHRTQCG-IJTFWQNGSA-N. The full InChI is InChI=1S/C26H43NS/c1-9-10-17-25(8)27-26(22(4)5)20-28-19-18-24(7)16-12-15-23(6)14-11-13-21(2)3/h9,13,15,18,26-27H,1,4,8,10-12,14,16-17,19-20H2,2-3,5-7H3/b23-15+,24-18+.
What are the key properties of N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine?
N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine has a molecular weight of 401.70 g/mol, XLogP of 8.15, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,5-dien-2-amine is sourced from PubChem (CID 146358971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).