2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C19H36N3+ — CID 175622635

IUPAC2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC[N+]1(C)CCCC(N2CCC(N3CC4CCCC4C3)CC2)C1
InChIInChI=1S/C19H36N3/c1-22(2)12-4-7-19(15-22)20-10-8-18(9-11-20)21-13-16-5-3-6-17(16)14-21/h16-19H,3-15H2,1-2H3/q+1
InChIKeyICESVQIEZINWPV-UHFFFAOYSA-N
MW306.52 g/mol
LogP2.42
Rot. Bonds2

About 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 175622635) has the molecular formula C19H36N3+ and a molecular weight of 306.52 g/mol. Its IUPAC name is 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID175622635
Molecular FormulaC19H36N3+
Molecular Weight306.52 g/mol
Exact Mass306.29
IUPAC Name2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC[N+]1(C)CCCC(N2CCC(N3CC4CCCC4C3)CC2)C1
InChIInChI=1S/C19H36N3/c1-22(2)12-4-7-19(15-22)20-10-8-18(9-11-20)21-13-16-5-3-6-17(16)14-21/h16-19H,3-15H2,1-2H3/q+1
InChIKeyICESVQIEZINWPV-UHFFFAOYSA-N
XLogP2.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 175622635) is 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is C[N+]1(C)CCCC(N2CCC(N3CC4CCCC4C3)CC2)C1.
What is the InChIKey of 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is ICESVQIEZINWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N3/c1-22(2)12-4-7-19(15-22)20-10-8-18(9-11-20)21-13-16-5-3-6-17(16)14-21/h16-19H,3-15H2,1-2H3/q+1.
What are the key properties of 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 306.52 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dimethylpiperidin-1-ium-3-yl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 175622635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).