(1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine

C27H42N2 — CID 137483466

IUPAC(1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine
SMILESC=C(/C=C\C=C/C)C(C(=C)/C(N)=C1/CC(C)(C)CC/C1=N\C)C(=C(C)C)C(C)C
InChIInChI=1S/C27H42N2/c1-11-12-13-14-20(6)25(24(18(2)3)19(4)5)21(7)26(28)22-17-27(8,9)16-15-23(22)29-10/h11-14,18,25H,6-7,15-17,28H2,1-5,8-10H3/b12-11-,14-13-,26-22+,29-23+
InChIKeyWNPJHSMANJEITB-DBARHIOZSA-N
MW394.65 g/mol
LogP7.33
Rot. Bonds7

About (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine

(1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine (PubChem CID 137483466) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine.

Molecular Properties

Compound Name(1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine
PubChem CID137483466
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name(1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine
SMILESC=C(/C=C\C=C/C)C(C(=C)/C(N)=C1/CC(C)(C)CC/C1=N\C)C(=C(C)C)C(C)C
InChIInChI=1S/C27H42N2/c1-11-12-13-14-20(6)25(24(18(2)3)19(4)5)21(7)26(28)22-17-27(8,9)16-15-23(22)29-10/h11-14,18,25H,6-7,15-17,28H2,1-5,8-10H3/b12-11-,14-13-,26-22+,29-23+
InChIKeyWNPJHSMANJEITB-DBARHIOZSA-N
XLogP7.33
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine?
The IUPAC name of (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine (CID 137483466) is (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine.
What is the SMILES notation for (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine?
The canonical SMILES for (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine is C=C(/C=C\C=C/C)C(C(=C)/C(N)=C1/CC(C)(C)CC/C1=N\C)C(=C(C)C)C(C)C.
What is the InChIKey of (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine?
The InChIKey is WNPJHSMANJEITB-DBARHIOZSA-N. The full InChI is InChI=1S/C27H42N2/c1-11-12-13-14-20(6)25(24(18(2)3)19(4)5)21(7)26(28)22-17-27(8,9)16-15-23(22)29-10/h11-14,18,25H,6-7,15-17,28H2,1-5,8-10H3/b12-11-,14-13-,26-22+,29-23+.
What are the key properties of (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine?
(1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine has a molecular weight of 394.65 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z,7Z)-1-(5,5-dimethyl-2-methyliminocyclohexylidene)-3-(2,4-dimethylpent-2-en-3-yl)-2,4-dimethylidenenona-5,7-dien-1-amine is sourced from PubChem (CID 137483466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).