5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine

C21H38N3+ — CID 2323280

IUPAC5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine
SMILESCC1(C)CC(NCCCN2CCCCC2)=CC(=[N+]2CCCCC2)C1
InChIInChI=1S/C21H37N3/c1-21(2)17-19(16-20(18-21)24-14-7-4-8-15-24)22-10-9-13-23-11-5-3-6-12-23/h16H,3-15,17-18H2,1-2H3/p+1
InChIKeySWZHWEDAFJUNTB-UHFFFAOYSA-O
MW332.56 g/mol
LogP3.79
Rot. Bonds5

About 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine

5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine (PubChem CID 2323280) has the molecular formula C21H38N3+ and a molecular weight of 332.56 g/mol. Its IUPAC name is 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine.

Molecular Properties

Compound Name5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine
PubChem CID2323280
Molecular FormulaC21H38N3+
Molecular Weight332.56 g/mol
Exact Mass332.31
IUPAC Name5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine
SMILESCC1(C)CC(NCCCN2CCCCC2)=CC(=[N+]2CCCCC2)C1
InChIInChI=1S/C21H37N3/c1-21(2)17-19(16-20(18-21)24-14-7-4-8-15-24)22-10-9-13-23-11-5-3-6-12-23/h16H,3-15,17-18H2,1-2H3/p+1
InChIKeySWZHWEDAFJUNTB-UHFFFAOYSA-O
XLogP3.79
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine?
The IUPAC name of 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine (CID 2323280) is 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine.
What is the SMILES notation for 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine?
The canonical SMILES for 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine is CC1(C)CC(NCCCN2CCCCC2)=CC(=[N+]2CCCCC2)C1.
What is the InChIKey of 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine?
The InChIKey is SWZHWEDAFJUNTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37N3/c1-21(2)17-19(16-20(18-21)24-14-7-4-8-15-24)22-10-9-13-23-11-5-3-6-12-23/h16H,3-15,17-18H2,1-2H3/p+1.
What are the key properties of 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine?
5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine has a molecular weight of 332.56 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine is sourced from PubChem (CID 2323280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).