benzyl-bis(2-hydroxypropyl)-octylazanium chloride

C21H38ClNO2 — CID 3034699

IUPACbenzyl-bis(2-hydroxypropyl)-octylazanium chloride
SMILESCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-]
InChIInChI=1S/C21H38NO2.ClH/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21;/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeySTUWJCWJFWAPRD-UHFFFAOYSA-M
MW371.99 g/mol
LogP1.13
Rot. Bonds13

About benzyl-bis(2-hydroxypropyl)-octylazanium chloride

benzyl-bis(2-hydroxypropyl)-octylazanium chloride (PubChem CID 3034699) has the molecular formula C21H38ClNO2 and a molecular weight of 371.99 g/mol. Its IUPAC name is benzyl-bis(2-hydroxypropyl)-octylazanium chloride.

Molecular Properties

Compound Namebenzyl-bis(2-hydroxypropyl)-octylazanium chloride
PubChem CID3034699
Molecular FormulaC21H38ClNO2
Molecular Weight371.99 g/mol
Exact Mass371.26
IUPAC Namebenzyl-bis(2-hydroxypropyl)-octylazanium chloride
SMILESCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-]
InChIInChI=1S/C21H38NO2.ClH/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21;/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3;1H/q+1;/p-1
InChIKeySTUWJCWJFWAPRD-UHFFFAOYSA-M
XLogP1.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.99
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 benzyl-bis(2-hydroxypropyl)-octylazanium chloride?
The IUPAC name of benzyl-bis(2-hydroxypropyl)-octylazanium chloride (CID 3034699) is benzyl-bis(2-hydroxypropyl)-octylazanium chloride.
What is the SMILES notation for benzyl-bis(2-hydroxypropyl)-octylazanium chloride?
The canonical SMILES for benzyl-bis(2-hydroxypropyl)-octylazanium chloride is CCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-].
What is the InChIKey of benzyl-bis(2-hydroxypropyl)-octylazanium chloride?
The InChIKey is STUWJCWJFWAPRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38NO2.ClH/c1-4-5-6-7-8-12-15-22(16-19(2)23,17-20(3)24)18-21-13-10-9-11-14-21;/h9-11,13-14,19-20,23-24H,4-8,12,15-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-bis(2-hydroxypropyl)-octylazanium chloride?
benzyl-bis(2-hydroxypropyl)-octylazanium chloride has a molecular weight of 371.99 g/mol, XLogP of 1.13, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(2-hydroxypropyl)-octylazanium chloride is sourced from PubChem (CID 3034699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).