N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine

C28H41N — CID 58121799

IUPACN-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine
SMILESC/C=C\C=C/CN(C1CCC(C2=CC=CCC2)CC1)C1CCCC2CCC=CC21
InChIInChI=1S/C28H41N/c1-2-3-4-10-22-29(28-17-11-15-25-14-8-9-16-27(25)28)26-20-18-24(19-21-26)23-12-6-5-7-13-23/h2-6,9-10,12,16,24-28H,7-8,11,13-15,17-22H2,1H3/b3-2-,10-4-
InChIKeyQMVAVGMAHJQJQD-AHYMPWADSA-N
MW391.64 g/mol
LogP7.39
Rot. Bonds6

About N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine

N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine (PubChem CID 58121799) has the molecular formula C28H41N and a molecular weight of 391.64 g/mol. Its IUPAC name is N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine
PubChem CID58121799
Molecular FormulaC28H41N
Molecular Weight391.64 g/mol
Exact Mass391.32
IUPAC NameN-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine
SMILESC/C=C\C=C/CN(C1CCC(C2=CC=CCC2)CC1)C1CCCC2CCC=CC21
InChIInChI=1S/C28H41N/c1-2-3-4-10-22-29(28-17-11-15-25-14-8-9-16-27(25)28)26-20-18-24(19-21-26)23-12-6-5-7-13-23/h2-6,9-10,12,16,24-28H,7-8,11,13-15,17-22H2,1H3/b3-2-,10-4-
InChIKeyQMVAVGMAHJQJQD-AHYMPWADSA-N
XLogP7.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine?
The IUPAC name of N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine (CID 58121799) is N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine.
What is the SMILES notation for N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine?
The canonical SMILES for N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine is C/C=C\C=C/CN(C1CCC(C2=CC=CCC2)CC1)C1CCCC2CCC=CC21.
What is the InChIKey of N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine?
The InChIKey is QMVAVGMAHJQJQD-AHYMPWADSA-N. The full InChI is InChI=1S/C28H41N/c1-2-3-4-10-22-29(28-17-11-15-25-14-8-9-16-27(25)28)26-20-18-24(19-21-26)23-12-6-5-7-13-23/h2-6,9-10,12,16,24-28H,7-8,11,13-15,17-22H2,1H3/b3-2-,10-4-.
What are the key properties of N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine?
N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine has a molecular weight of 391.64 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine is sourced from PubChem (CID 58121799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).