benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride

C27H50ClNO2 — CID 3034700

IUPACbenzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-]
InChIInChI=1S/C27H50NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-28(22-25(2)29,23-26(3)30)24-27-19-16-15-17-20-27;/h15-17,19-20,25-26,29-30H,4-14,18,21-24H2,1-3H3;1H/q+1;/p-1
InChIKeyKXUWBDGMGUMNIG-UHFFFAOYSA-M
MW456.16 g/mol
LogP3.47
Rot. Bonds19

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

benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride (PubChem CID 3034700) has the molecular formula C27H50ClNO2 and a molecular weight of 456.16 g/mol. Its IUPAC name is benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride.

Molecular Properties

Compound Namebenzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride
PubChem CID3034700
Molecular FormulaC27H50ClNO2
Molecular Weight456.16 g/mol
Exact Mass455.35
IUPAC Namebenzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-]
InChIInChI=1S/C27H50NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-28(22-25(2)29,23-26(3)30)24-27-19-16-15-17-20-27;/h15-17,19-20,25-26,29-30H,4-14,18,21-24H2,1-3H3;1H/q+1;/p-1
InChIKeyKXUWBDGMGUMNIG-UHFFFAOYSA-M
XLogP3.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.16
LogP ≤ 53.47
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)-tetradecylazanium chloride?
The IUPAC name of benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride (CID 3034700) is benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride.
What is the SMILES notation for benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride?
The canonical SMILES for benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(C)O)CC(C)O.[Cl-].
What is the InChIKey of benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride?
The InChIKey is KXUWBDGMGUMNIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-28(22-25(2)29,23-26(3)30)24-27-19-16-15-17-20-27;/h15-17,19-20,25-26,29-30H,4-14,18,21-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride?
benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride has a molecular weight of 456.16 g/mol, XLogP of 3.47, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(2-hydroxypropyl)-tetradecylazanium chloride is sourced from PubChem (CID 3034700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).