1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane

C18H32N2 — CID 58978816

IUPAC1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane
SMILESCCC1CCCC(CCC(CC2CCCCC2)=[N+]=[N-])C1
InChIInChI=1S/C18H32N2/c1-2-15-9-6-10-17(13-15)11-12-18(20-19)14-16-7-4-3-5-8-16/h15-17H,2-14H2,1H3
InChIKeyGERFAIIMEQNDLH-UHFFFAOYSA-N
MW276.47 g/mol
LogP5.62
Rot. Bonds6

About 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane

1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane (PubChem CID 58978816) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane.

Molecular Properties

Compound Name1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane
PubChem CID58978816
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane
SMILESCCC1CCCC(CCC(CC2CCCCC2)=[N+]=[N-])C1
InChIInChI=1S/C18H32N2/c1-2-15-9-6-10-17(13-15)11-12-18(20-19)14-16-7-4-3-5-8-16/h15-17H,2-14H2,1H3
InChIKeyGERFAIIMEQNDLH-UHFFFAOYSA-N
XLogP5.62
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane?
The IUPAC name of 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane (CID 58978816) is 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane.
What is the SMILES notation for 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane?
The canonical SMILES for 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane is CCC1CCCC(CCC(CC2CCCCC2)=[N+]=[N-])C1.
What is the InChIKey of 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane?
The InChIKey is GERFAIIMEQNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2/c1-2-15-9-6-10-17(13-15)11-12-18(20-19)14-16-7-4-3-5-8-16/h15-17H,2-14H2,1H3.
What are the key properties of 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane?
1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane has a molecular weight of 276.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-4-cyclohexyl-3-diazobutyl]-3-ethylcyclohexane is sourced from PubChem (CID 58978816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).