(2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium

C29H50N+ — CID 123897424

IUPAC(2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium
SMILESCC=C(C)CCC=C[N+](C)(CC)CC(=C=C=CC=C(C)C(CC)CCCCC)CC
InChIInChI=1S/C29H50N/c1-9-14-15-23-29(12-4)27(7)21-16-17-22-28(11-3)25-30(8,13-5)24-19-18-20-26(6)10-2/h10,16,19,21,24,29H,9,11-15,18,20,23,25H2,1-8H3/q+1/b24-19?,26-10?,27-21?,28-16+
InChIKeyPPQSQGDFYWYJFQ-UGMRZOHWSA-N
MW412.73 g/mol
LogP8.91
Rot. Bonds15

About (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium

(2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium (PubChem CID 123897424) has the molecular formula C29H50N+ and a molecular weight of 412.73 g/mol. Its IUPAC name is (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium.

Molecular Properties

Compound Name(2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium
PubChem CID123897424
Molecular FormulaC29H50N+
Molecular Weight412.73 g/mol
Exact Mass412.39
IUPAC Name(2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium
SMILESCC=C(C)CCC=C[N+](C)(CC)CC(=C=C=CC=C(C)C(CC)CCCCC)CC
InChIInChI=1S/C29H50N/c1-9-14-15-23-29(12-4)27(7)21-16-17-22-28(11-3)25-30(8,13-5)24-19-18-20-26(6)10-2/h10,16,19,21,24,29H,9,11-15,18,20,23,25H2,1-8H3/q+1/b24-19?,26-10?,27-21?,28-16+
InChIKeyPPQSQGDFYWYJFQ-UGMRZOHWSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.73
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium?
The IUPAC name of (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium (CID 123897424) is (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium.
What is the SMILES notation for (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium?
The canonical SMILES for (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium is CC=C(C)CCC=C[N+](C)(CC)CC(=C=C=CC=C(C)C(CC)CCCCC)CC.
What is the InChIKey of (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium?
The InChIKey is PPQSQGDFYWYJFQ-UGMRZOHWSA-N. The full InChI is InChI=1S/C29H50N/c1-9-14-15-23-29(12-4)27(7)21-16-17-22-28(11-3)25-30(8,13-5)24-19-18-20-26(6)10-2/h10,16,19,21,24,29H,9,11-15,18,20,23,25H2,1-8H3/q+1/b24-19?,26-10?,27-21?,28-16+.
What are the key properties of (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium?
(2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium has a molecular weight of 412.73 g/mol, XLogP of 8.91, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-diethyl-7-methyltrideca-2,3,4,6-tetraenyl)-ethyl-methyl-(5-methylhepta-1,5-dienyl)azanium is sourced from PubChem (CID 123897424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).