5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide

C18H33IN2 — CID 15945262

IUPAC5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
SMILESCCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIInChI=1S/C18H33N2.HI/c1-5-9-19(10-6-2)16-13-17(15-18(3,4)14-16)20-11-7-8-12-20;/h13H,5-12,14-15H2,1-4H3;1H/q+1;/p-1
InChIKeySSILXPYPNCSULO-UHFFFAOYSA-M
MW404.38 g/mol
LogP1.06
Rot. Bonds5

About 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide

5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide (PubChem CID 15945262) has the molecular formula C18H33IN2 and a molecular weight of 404.38 g/mol. Its IUPAC name is 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide.

Molecular Properties

Compound Name5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
PubChem CID15945262
Molecular FormulaC18H33IN2
Molecular Weight404.38 g/mol
Exact Mass404.17
IUPAC Name5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
SMILESCCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIInChI=1S/C18H33N2.HI/c1-5-9-19(10-6-2)16-13-17(15-18(3,4)14-16)20-11-7-8-12-20;/h13H,5-12,14-15H2,1-4H3;1H/q+1;/p-1
InChIKeySSILXPYPNCSULO-UHFFFAOYSA-M
XLogP1.06
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The IUPAC name of 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide (CID 15945262) is 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide.
What is the SMILES notation for 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The canonical SMILES for 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide is CCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-].
What is the InChIKey of 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
The InChIKey is SSILXPYPNCSULO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33N2.HI/c1-5-9-19(10-6-2)16-13-17(15-18(3,4)14-16)20-11-7-8-12-20;/h13H,5-12,14-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide?
5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide has a molecular weight of 404.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide is sourced from PubChem (CID 15945262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).