(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium

C14H32Cl2N2O2+2 — CID 57185651

IUPAC(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
SMILESC[N+](C)(CCCC[N+](C)(C)CC(O)CCl)CC(O)CCl
InChIInChI=1S/C14H32Cl2N2O2/c1-17(2,11-13(19)9-15)7-5-6-8-18(3,4)12-14(20)10-16/h13-14,19-20H,5-12H2,1-4H3/q+2
InChIKeyQVVDAPBOYPNZMJ-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.12
Rot. Bonds11

About (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium

(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium (PubChem CID 57185651) has the molecular formula C14H32Cl2N2O2+2 and a molecular weight of 331.33 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
PubChem CID57185651
Molecular FormulaC14H32Cl2N2O2+2
Molecular Weight331.33 g/mol
Exact Mass330.18
IUPAC Name(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
SMILESC[N+](C)(CCCC[N+](C)(C)CC(O)CCl)CC(O)CCl
InChIInChI=1S/C14H32Cl2N2O2/c1-17(2,11-13(19)9-15)7-5-6-8-18(3,4)12-14(20)10-16/h13-14,19-20H,5-12H2,1-4H3/q+2
InChIKeyQVVDAPBOYPNZMJ-UHFFFAOYSA-N
XLogP1.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium with MolForge

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Related Compounds

(3-chloro-2-hydroxypropyl)-tripentylazanium
CID 3026444
carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
CID 19797980
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
CID 87407790
azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
CID 174761463
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
CID 21189265
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
CID 21189192
(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
CID 88963062
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium?
The IUPAC name of (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium (CID 57185651) is (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium is C[N+](C)(CCCC[N+](C)(C)CC(O)CCl)CC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium?
The InChIKey is QVVDAPBOYPNZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32Cl2N2O2/c1-17(2,11-13(19)9-15)7-5-6-8-18(3,4)12-14(20)10-16/h13-14,19-20H,5-12H2,1-4H3/q+2.
What are the key properties of (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium?
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium has a molecular weight of 331.33 g/mol, XLogP of 1.12, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 57185651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).