(3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine

C22H31N — CID 167112014

IUPAC(3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine
SMILESC=C/C(=C\C=C(/C)C(=C)C)N/C=C\C1=C2CC2(C)CCC1(C)C
InChIInChI=1S/C22H31N/c1-8-18(10-9-17(4)16(2)3)23-14-11-19-20-15-22(20,7)13-12-21(19,5)6/h8-11,14,23H,1-2,12-13,15H2,3-7H3/b14-11-,17-9+,18-10+
InChIKeyRBAPJBXRDQDRTE-WSTCWYGHSA-N
MW309.50 g/mol
LogP6.21
Rot. Bonds6

About (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine

(3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine (PubChem CID 167112014) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine.

Molecular Properties

Compound Name(3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine
PubChem CID167112014
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name(3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine
SMILESC=C/C(=C\C=C(/C)C(=C)C)N/C=C\C1=C2CC2(C)CCC1(C)C
InChIInChI=1S/C22H31N/c1-8-18(10-9-17(4)16(2)3)23-14-11-19-20-15-22(20,7)13-12-21(19,5)6/h8-11,14,23H,1-2,12-13,15H2,3-7H3/b14-11-,17-9+,18-10+
InChIKeyRBAPJBXRDQDRTE-WSTCWYGHSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine?
The IUPAC name of (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine (CID 167112014) is (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine.
What is the SMILES notation for (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine?
The canonical SMILES for (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine is C=C/C(=C\C=C(/C)C(=C)C)N/C=C\C1=C2CC2(C)CCC1(C)C.
What is the InChIKey of (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine?
The InChIKey is RBAPJBXRDQDRTE-WSTCWYGHSA-N. The full InChI is InChI=1S/C22H31N/c1-8-18(10-9-17(4)16(2)3)23-14-11-19-20-15-22(20,7)13-12-21(19,5)6/h8-11,14,23H,1-2,12-13,15H2,3-7H3/b14-11-,17-9+,18-10+.
What are the key properties of (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine?
(3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine has a molecular weight of 309.50 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6,7-dimethyl-N-[(Z)-2-(3,3,6-trimethyl-2-bicyclo[4.1.0]hept-1-enyl)ethenyl]octa-1,3,5,7-tetraen-3-amine is sourced from PubChem (CID 167112014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).