(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine

C29H42N2 — CID 88992140

IUPAC(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine
SMILESC=C(C)CC(CC(N)CC(/C=C\C)/C(=C\C(C)=N\C)C1=CCCC=C1)C1=CC=CCC1
InChIInChI=1S/C29H42N2/c1-6-13-26(29(19-23(4)31-5)25-16-11-8-12-17-25)20-28(30)21-27(18-22(2)3)24-14-9-7-10-15-24/h6-7,9,11,13-14,16-17,19,26-28H,2,8,10,12,15,18,20-21,30H2,1,3-5H3/b13-6-,29-19-,31-23+
InChIKeyKXZFNKDFYCNZFA-WGRBPVHZSA-N
MW418.67 g/mol
LogP7.44
Rot. Bonds11

About (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine

(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine (PubChem CID 88992140) has the molecular formula C29H42N2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine.

Molecular Properties

Compound Name(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine
PubChem CID88992140
Molecular FormulaC29H42N2
Molecular Weight418.67 g/mol
Exact Mass418.33
IUPAC Name(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine
SMILESC=C(C)CC(CC(N)CC(/C=C\C)/C(=C\C(C)=N\C)C1=CCCC=C1)C1=CC=CCC1
InChIInChI=1S/C29H42N2/c1-6-13-26(29(19-23(4)31-5)25-16-11-8-12-17-25)20-28(30)21-27(18-22(2)3)24-14-9-7-10-15-24/h6-7,9,11,13-14,16-17,19,26-28H,2,8,10,12,15,18,20-21,30H2,1,3-5H3/b13-6-,29-19-,31-23+
InChIKeyKXZFNKDFYCNZFA-WGRBPVHZSA-N
XLogP7.44
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine?
The IUPAC name of (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine (CID 88992140) is (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine.
What is the SMILES notation for (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine?
The canonical SMILES for (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine is C=C(C)CC(CC(N)CC(/C=C\C)/C(=C\C(C)=N\C)C1=CCCC=C1)C1=CC=CCC1.
What is the InChIKey of (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine?
The InChIKey is KXZFNKDFYCNZFA-WGRBPVHZSA-N. The full InChI is InChI=1S/C29H42N2/c1-6-13-26(29(19-23(4)31-5)25-16-11-8-12-17-25)20-28(30)21-27(18-22(2)3)24-14-9-7-10-15-24/h6-7,9,11,13-14,16-17,19,26-28H,2,8,10,12,15,18,20-21,30H2,1,3-5H3/b13-6-,29-19-,31-23+.
What are the key properties of (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine?
(9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine has a molecular weight of 418.67 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-2-methyl-11-methylimino-8-[(Z)-prop-1-enyl]dodeca-1,9-dien-6-amine is sourced from PubChem (CID 88992140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).