4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine

C20H29N — CID 142304888

IUPAC4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine
SMILESC/C=C(C)\C=C/C(=C\CC)C1=CC(C)(CCC)C=CN=C1
InChIInChI=1S/C20H29N/c1-6-9-18(11-10-17(4)8-3)19-15-20(5,12-7-2)13-14-21-16-19/h8-11,13-16H,6-7,12H2,1-5H3/b11-10-,17-8-,18-9+
InChIKeyJKKLONIMAMJOAU-ZJPPDFJRSA-N
MW283.46 g/mol
LogP6.18
Rot. Bonds6

About 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine

4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine (PubChem CID 142304888) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine.

Molecular Properties

Compound Name4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine
PubChem CID142304888
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine
SMILESC/C=C(C)\C=C/C(=C\CC)C1=CC(C)(CCC)C=CN=C1
InChIInChI=1S/C20H29N/c1-6-9-18(11-10-17(4)8-3)19-15-20(5,12-7-2)13-14-21-16-19/h8-11,13-16H,6-7,12H2,1-5H3/b11-10-,17-8-,18-9+
InChIKeyJKKLONIMAMJOAU-ZJPPDFJRSA-N
XLogP6.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine with MolForge

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
3,6-ditert-butyl-4H-azepine
CID 14927387
3,5-ditert-butyl-3H-azepine
CID 134891208
(2Z)-N-ethenyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-imine
CID 88576624
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
CID 89308173
3-Methyl-3-propan-2-yl-4-propylazepine
CID 91291807
3-Heptan-4-yl-3-methylazepine
CID 91391155
4-Ethyl-4-methyl-6-(2-methylpentan-2-yl)azepine
CID 123208721
3,6-Dimethyl-3-propan-2-ylazepine
CID 123261193
4,4-Dimethyl-6-(2-methylpentan-2-yl)azepine
CID 123277906
3-Hexan-3-yl-3-methylazepine
CID 123398492

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine?
The IUPAC name of 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine (CID 142304888) is 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine.
What is the SMILES notation for 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine?
The canonical SMILES for 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine is C/C=C(C)\C=C/C(=C\CC)C1=CC(C)(CCC)C=CN=C1.
What is the InChIKey of 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine?
The InChIKey is JKKLONIMAMJOAU-ZJPPDFJRSA-N. The full InChI is InChI=1S/C20H29N/c1-6-9-18(11-10-17(4)8-3)19-15-20(5,12-7-2)13-14-21-16-19/h8-11,13-16H,6-7,12H2,1-5H3/b11-10-,17-8-,18-9+.
What are the key properties of 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine?
4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine has a molecular weight of 283.46 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(3E,5Z,7Z)-7-methylnona-3,5,7-trien-4-yl]-4-propylazepine is sourced from PubChem (CID 142304888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).