1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium

C22H42N+ — CID 69389943

IUPAC1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium
SMILESCCCCCCCC1C=CC=C[N+]1(CCCCCCC)C(C)C
InChIInChI=1S/C22H42N/c1-5-7-9-11-13-17-22-18-14-16-20-23(22,21(3)4)19-15-12-10-8-6-2/h14,16,18,20-22H,5-13,15,17,19H2,1-4H3/q+1
InChIKeyUMQBVFQZAURSDM-UHFFFAOYSA-N
MW320.59 g/mol
LogP6.99
Rot. Bonds13

About 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium

1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium (PubChem CID 69389943) has the molecular formula C22H42N+ and a molecular weight of 320.59 g/mol. Its IUPAC name is 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium.

Molecular Properties

Compound Name1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium
PubChem CID69389943
Molecular FormulaC22H42N+
Molecular Weight320.59 g/mol
Exact Mass320.33
IUPAC Name1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium
SMILESCCCCCCCC1C=CC=C[N+]1(CCCCCCC)C(C)C
InChIInChI=1S/C22H42N/c1-5-7-9-11-13-17-22-18-14-16-20-23(22,21(3)4)19-15-12-10-8-6-2/h14,16,18,20-22H,5-13,15,17,19H2,1-4H3/q+1
InChIKeyUMQBVFQZAURSDM-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium?
The IUPAC name of 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium (CID 69389943) is 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium.
What is the SMILES notation for 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium?
The canonical SMILES for 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium is CCCCCCCC1C=CC=C[N+]1(CCCCCCC)C(C)C.
What is the InChIKey of 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium?
The InChIKey is UMQBVFQZAURSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N/c1-5-7-9-11-13-17-22-18-14-16-20-23(22,21(3)4)19-15-12-10-8-6-2/h14,16,18,20-22H,5-13,15,17,19H2,1-4H3/q+1.
What are the key properties of 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium?
1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium has a molecular weight of 320.59 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diheptyl-1-propan-2-yl-2H-pyridin-1-ium is sourced from PubChem (CID 69389943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).