N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine

C26H35N — CID 71234857

IUPACN-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine
SMILESCC1CCC(NC2=CCCC=C2)=C(C2=CC(C3(C)CC=CCC3)=CCC2)C1
InChIInChI=1S/C26H35N/c1-20-14-15-25(27-23-12-5-3-6-13-23)24(18-20)21-10-9-11-22(19-21)26(2)16-7-4-8-17-26/h4-5,7,11-13,19-20,27H,3,6,8-10,14-18H2,1-2H3
InChIKeyUYKRKELNHWBWTF-UHFFFAOYSA-N
MW361.57 g/mol
LogP7.28
Rot. Bonds4

About N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine

N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine (PubChem CID 71234857) has the molecular formula C26H35N and a molecular weight of 361.57 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine
PubChem CID71234857
Molecular FormulaC26H35N
Molecular Weight361.57 g/mol
Exact Mass361.28
IUPAC NameN-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine
SMILESCC1CCC(NC2=CCCC=C2)=C(C2=CC(C3(C)CC=CCC3)=CCC2)C1
InChIInChI=1S/C26H35N/c1-20-14-15-25(27-23-12-5-3-6-13-23)24(18-20)21-10-9-11-22(19-21)26(2)16-7-4-8-17-26/h4-5,7,11-13,19-20,27H,3,6,8-10,14-18H2,1-2H3
InChIKeyUYKRKELNHWBWTF-UHFFFAOYSA-N
XLogP7.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine (CID 71234857) is N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine is CC1CCC(NC2=CCCC=C2)=C(C2=CC(C3(C)CC=CCC3)=CCC2)C1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine?
The InChIKey is UYKRKELNHWBWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N/c1-20-14-15-25(27-23-12-5-3-6-13-23)24(18-20)21-10-9-11-22(19-21)26(2)16-7-4-8-17-26/h4-5,7,11-13,19-20,27H,3,6,8-10,14-18H2,1-2H3.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine?
N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine has a molecular weight of 361.57 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-4-methyl-2-[3-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,3-dien-1-yl]cyclohexen-1-amine is sourced from PubChem (CID 71234857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).