N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine

C45H63N3 — CID 88530086

IUPACN-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine
SMILES[H]/N=C/CC/C=C/C(/C=N/[H])C/C=C/C1=C(/C=C\C=C)C(C)C(C(C)C/C=C(\CNC2CCCCC2)C2=CC=CC(C3=CCCC=C3)C2)CC1
InChIInChI=1S/C45H63N3/c1-4-5-26-45-36(3)44(30-29-39(45)21-15-18-37(33-47)17-9-8-14-31-46)35(2)27-28-42(34-48-43-24-12-7-13-25-43)41-23-16-22-40(32-41)38-19-10-6-11-20-38/h4-5,9-10,15-17,19-23,26,28,31,33,35-37,40,43-44,46-48H,1,6-8,11-14,18,24-25,27,29-30,32,34H2,2-3H3/b17-9+,21-15+,26-5-,42-28+,46-31+,47-33+
InChIKeyIBQYKBQZXBOZMM-UIEWYHLBSA-N
MW646.02 g/mol
LogP11.92
Rot. Bonds18

About N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine

N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine (PubChem CID 88530086) has the molecular formula C45H63N3 and a molecular weight of 646.02 g/mol. Its IUPAC name is N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine
PubChem CID88530086
Molecular FormulaC45H63N3
Molecular Weight646.02 g/mol
Exact Mass645.50
IUPAC NameN-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine
SMILES[H]/N=C/CC/C=C/C(/C=N/[H])C/C=C/C1=C(/C=C\C=C)C(C)C(C(C)C/C=C(\CNC2CCCCC2)C2=CC=CC(C3=CCCC=C3)C2)CC1
InChIInChI=1S/C45H63N3/c1-4-5-26-45-36(3)44(30-29-39(45)21-15-18-37(33-47)17-9-8-14-31-46)35(2)27-28-42(34-48-43-24-12-7-13-25-43)41-23-16-22-40(32-41)38-19-10-6-11-20-38/h4-5,9-10,15-17,19-23,26,28,31,33,35-37,40,43-44,46-48H,1,6-8,11-14,18,24-25,27,29-30,32,34H2,2-3H3/b17-9+,21-15+,26-5-,42-28+,46-31+,47-33+
InChIKeyIBQYKBQZXBOZMM-UIEWYHLBSA-N
XLogP11.92
TPSA59.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.02
LogP ≤ 511.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine?
The IUPAC name of N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine (CID 88530086) is N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine.
What is the SMILES notation for N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine?
The canonical SMILES for N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine is [H]/N=C/CC/C=C/C(/C=N/[H])C/C=C/C1=C(/C=C\C=C)C(C)C(C(C)C/C=C(\CNC2CCCCC2)C2=CC=CC(C3=CCCC=C3)C2)CC1.
What is the InChIKey of N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine?
The InChIKey is IBQYKBQZXBOZMM-UIEWYHLBSA-N. The full InChI is InChI=1S/C45H63N3/c1-4-5-26-45-36(3)44(30-29-39(45)21-15-18-37(33-47)17-9-8-14-31-46)35(2)27-28-42(34-48-43-24-12-7-13-25-43)41-23-16-22-40(32-41)38-19-10-6-11-20-38/h4-5,9-10,15-17,19-23,26,28,31,33,35-37,40,43-44,46-48H,1,6-8,11-14,18,24-25,27,29-30,32,34H2,2-3H3/b17-9+,21-15+,26-5-,42-28+,46-31+,47-33+.
What are the key properties of N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine?
N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine has a molecular weight of 646.02 g/mol, XLogP of 11.92, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-5-[3-[(1Z)-buta-1,3-dienyl]-4-[(1E,5E)-9-imino-4-methanimidoylnona-1,5-dienyl]-2-methylcyclohex-3-en-1-yl]-2-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)hex-2-enyl]cyclohexanamine is sourced from PubChem (CID 88530086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).