(3-chloro-2-pentyloctyl)-trimethylazanium

C16H35ClN+ — CID 87059571

IUPAC(3-chloro-2-pentyloctyl)-trimethylazanium
SMILESCCCCCC(Cl)C(CCCCC)C[N+](C)(C)C
InChIInChI=1S/C16H35ClN/c1-6-8-10-12-15(14-18(3,4)5)16(17)13-11-9-7-2/h15-16H,6-14H2,1-5H3/q+1
InChIKeyBNAYQYLFJROYMB-UHFFFAOYSA-N
MW276.92 g/mol
LogP5.08
Rot. Bonds11

About (3-chloro-2-pentyloctyl)-trimethylazanium

(3-chloro-2-pentyloctyl)-trimethylazanium (PubChem CID 87059571) has the molecular formula C16H35ClN+ and a molecular weight of 276.92 g/mol. Its IUPAC name is (3-chloro-2-pentyloctyl)-trimethylazanium.

Molecular Properties

Compound Name(3-chloro-2-pentyloctyl)-trimethylazanium
PubChem CID87059571
Molecular FormulaC16H35ClN+
Molecular Weight276.92 g/mol
Exact Mass276.25
IUPAC Name(3-chloro-2-pentyloctyl)-trimethylazanium
SMILESCCCCCC(Cl)C(CCCCC)C[N+](C)(C)C
InChIInChI=1S/C16H35ClN/c1-6-8-10-12-15(14-18(3,4)5)16(17)13-11-9-7-2/h15-16H,6-14H2,1-5H3/q+1
InChIKeyBNAYQYLFJROYMB-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pentyloctyl)-trimethylazanium?
The IUPAC name of (3-chloro-2-pentyloctyl)-trimethylazanium (CID 87059571) is (3-chloro-2-pentyloctyl)-trimethylazanium.
What is the SMILES notation for (3-chloro-2-pentyloctyl)-trimethylazanium?
The canonical SMILES for (3-chloro-2-pentyloctyl)-trimethylazanium is CCCCCC(Cl)C(CCCCC)C[N+](C)(C)C.
What is the InChIKey of (3-chloro-2-pentyloctyl)-trimethylazanium?
The InChIKey is BNAYQYLFJROYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35ClN/c1-6-8-10-12-15(14-18(3,4)5)16(17)13-11-9-7-2/h15-16H,6-14H2,1-5H3/q+1.
What are the key properties of (3-chloro-2-pentyloctyl)-trimethylazanium?
(3-chloro-2-pentyloctyl)-trimethylazanium has a molecular weight of 276.92 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pentyloctyl)-trimethylazanium is sourced from PubChem (CID 87059571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).