(3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium

C24H42N+ — CID 123166358

IUPAC(3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium
SMILESC=C(C(=C)C(C=C/[N+](C)=C/C)(CC)CCC)C(C)C(C)CC=CCC
InChIInChI=1S/C24H42N/c1-10-14-15-16-20(5)21(6)22(7)23(8)24(12-3,17-11-2)18-19-25(9)13-4/h13-15,18-21H,7-8,10-12,16-17H2,1-6,9H3/q+1/b15-14?,19-18?,25-13+
InChIKeyXIERXGIXJCIKIP-MJIATBCISA-N
MW344.61 g/mol
LogP7.17
Rot. Bonds12

About (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium

(3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium (PubChem CID 123166358) has the molecular formula C24H42N+ and a molecular weight of 344.61 g/mol. Its IUPAC name is (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium.

Molecular Properties

Compound Name(3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium
PubChem CID123166358
Molecular FormulaC24H42N+
Molecular Weight344.61 g/mol
Exact Mass344.33
IUPAC Name(3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium
SMILESC=C(C(=C)C(C=C/[N+](C)=C/C)(CC)CCC)C(C)C(C)CC=CCC
InChIInChI=1S/C24H42N/c1-10-14-15-16-20(5)21(6)22(7)23(8)24(12-3,17-11-2)18-19-25(9)13-4/h13-15,18-21H,7-8,10-12,16-17H2,1-6,9H3/q+1/b15-14?,19-18?,25-13+
InChIKeyXIERXGIXJCIKIP-MJIATBCISA-N
XLogP7.17
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium?
The IUPAC name of (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium (CID 123166358) is (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium.
What is the SMILES notation for (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium?
The canonical SMILES for (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium is C=C(C(=C)C(C=C/[N+](C)=C/C)(CC)CCC)C(C)C(C)CC=CCC.
What is the InChIKey of (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium?
The InChIKey is XIERXGIXJCIKIP-MJIATBCISA-N. The full InChI is InChI=1S/C24H42N/c1-10-14-15-16-20(5)21(6)22(7)23(8)24(12-3,17-11-2)18-19-25(9)13-4/h13-15,18-21H,7-8,10-12,16-17H2,1-6,9H3/q+1/b15-14?,19-18?,25-13+.
What are the key properties of (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium?
(3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium has a molecular weight of 344.61 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium is sourced from PubChem (CID 123166358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).