1,1-dipropylazepan-1-ium iodide

C12H26IN — CID 22406023

IUPAC1,1-dipropylazepan-1-ium iodide
SMILESCCC[N+]1(CCC)CCCCCC1.[I-]
InChIInChI=1S/C12H26N.HI/c1-3-9-13(10-4-2)11-7-5-6-8-12-13;/h3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyRQJPYYPDPAIWLM-UHFFFAOYSA-M
MW311.25 g/mol
LogP0.20
Rot. Bonds4

About 1,1-dipropylazepan-1-ium iodide

1,1-dipropylazepan-1-ium iodide (PubChem CID 22406023) has the molecular formula C12H26IN and a molecular weight of 311.25 g/mol. Its IUPAC name is 1,1-dipropylazepan-1-ium iodide.

Molecular Properties

Compound Name1,1-dipropylazepan-1-ium iodide
PubChem CID22406023
Molecular FormulaC12H26IN
Molecular Weight311.25 g/mol
Exact Mass311.11
IUPAC Name1,1-dipropylazepan-1-ium iodide
SMILESCCC[N+]1(CCC)CCCCCC1.[I-]
InChIInChI=1S/C12H26N.HI/c1-3-9-13(10-4-2)11-7-5-6-8-12-13;/h3-12H2,1-2H3;1H/q+1;/p-1
InChIKeyRQJPYYPDPAIWLM-UHFFFAOYSA-M
XLogP0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dipropylazepan-1-ium iodide?
The IUPAC name of 1,1-dipropylazepan-1-ium iodide (CID 22406023) is 1,1-dipropylazepan-1-ium iodide.
What is the SMILES notation for 1,1-dipropylazepan-1-ium iodide?
The canonical SMILES for 1,1-dipropylazepan-1-ium iodide is CCC[N+]1(CCC)CCCCCC1.[I-].
What is the InChIKey of 1,1-dipropylazepan-1-ium iodide?
The InChIKey is RQJPYYPDPAIWLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N.HI/c1-3-9-13(10-4-2)11-7-5-6-8-12-13;/h3-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dipropylazepan-1-ium iodide?
1,1-dipropylazepan-1-ium iodide has a molecular weight of 311.25 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropylazepan-1-ium iodide is sourced from PubChem (CID 22406023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).