3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine

C26H47N3S — CID 146359008

IUPAC3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine
SMILESC=C(CCC(NC)C(=C)N)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H47N3S/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-30-19-24(6)29-23(5)15-16-26(28-8)25(7)27/h11,13,17,24,26,28-29H,5,7,9-10,12,14-16,18-19,27H2,1-4,6,8H3/b21-13+,22-17+
InChIKeyQMUSFYGVIKDFLZ-BRAPJGFWSA-N
MW433.75 g/mol
LogP6.47
Rot. Bonds17

About 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine

3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine (PubChem CID 146359008) has the molecular formula C26H47N3S and a molecular weight of 433.75 g/mol. Its IUPAC name is 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine.

Molecular Properties

Compound Name3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine
PubChem CID146359008
Molecular FormulaC26H47N3S
Molecular Weight433.75 g/mol
Exact Mass433.35
IUPAC Name3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine
SMILESC=C(CCC(NC)C(=C)N)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H47N3S/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-30-19-24(6)29-23(5)15-16-26(28-8)25(7)27/h11,13,17,24,26,28-29H,5,7,9-10,12,14-16,18-19,27H2,1-4,6,8H3/b21-13+,22-17+
InChIKeyQMUSFYGVIKDFLZ-BRAPJGFWSA-N
XLogP6.47
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.75
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine?
The IUPAC name of 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine (CID 146359008) is 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine.
What is the SMILES notation for 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine?
The canonical SMILES for 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine is C=C(CCC(NC)C(=C)N)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine?
The InChIKey is QMUSFYGVIKDFLZ-BRAPJGFWSA-N. The full InChI is InChI=1S/C26H47N3S/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-30-19-24(6)29-23(5)15-16-26(28-8)25(7)27/h11,13,17,24,26,28-29H,5,7,9-10,12,14-16,18-19,27H2,1-4,6,8H3/b21-13+,22-17+.
What are the key properties of 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine?
3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine has a molecular weight of 433.75 g/mol, XLogP of 6.47, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-6-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hepta-1,6-diene-2,3,6-triamine is sourced from PubChem (CID 146359008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).