1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium

C18H31N2+ — CID 2324207

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium
SMILESCC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCCC2)C1
InChIInChI=1S/C18H31N2/c1-18(2)14-16(19-9-5-3-4-6-10-19)13-17(15-18)20-11-7-8-12-20/h13H,3-12,14-15H2,1-2H3/q+1
InChIKeySZWJOMFGHPFQSN-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.81
Rot. Bonds1

About 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium

1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium (PubChem CID 2324207) has the molecular formula C18H31N2+ and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium
PubChem CID2324207
Molecular FormulaC18H31N2+
Molecular Weight275.46 g/mol
Exact Mass275.25
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium
SMILESCC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCCC2)C1
InChIInChI=1S/C18H31N2/c1-18(2)14-16(19-9-5-3-4-6-10-19)13-17(15-18)20-11-7-8-12-20/h13H,3-12,14-15H2,1-2H3/q+1
InChIKeySZWJOMFGHPFQSN-UHFFFAOYSA-N
XLogP3.81
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium (CID 2324207) is 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium is CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCCC2)C1.
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium?
The InChIKey is SZWJOMFGHPFQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N2/c1-18(2)14-16(19-9-5-3-4-6-10-19)13-17(15-18)20-11-7-8-12-20/h13H,3-12,14-15H2,1-2H3/q+1.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium?
1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium has a molecular weight of 275.46 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium is sourced from PubChem (CID 2324207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).