2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide

C35H74BrNO — CID 159633015

IUPAC2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C35H74NO.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(34-36(3,4)32-33-37)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35,37H,5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyMPJHWDATTLTJDW-UHFFFAOYSA-M
MW604.89 g/mol
LogP8.25
Rot. Bonds31

About 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide

2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide (PubChem CID 159633015) has the molecular formula C35H74BrNO and a molecular weight of 604.89 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide
PubChem CID159633015
Molecular FormulaC35H74BrNO
Molecular Weight604.89 g/mol
Exact Mass603.50
IUPAC Name2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C35H74NO.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(34-36(3,4)32-33-37)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35,37H,5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyMPJHWDATTLTJDW-UHFFFAOYSA-M
XLogP8.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.89
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

dimethyl-bis(6-octylhexadecyl)azanium
CID 132523612
3-octyltridecan-1-ol
CID 13109029
3-pentylundecan-1-ol
CID 118576679
4-hexyldodecan-1-ol
CID 23212981
4-heptadecylheptane-1,7-diol
CID 54374368
5-decylheptadecan-1-ol
CID 171774120
11-octylicosan-1-ol
CID 162349984
3-butyldodecan-1-ol
CID 118576685
3-butylundecan-1-ol
CID 13109026
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
7-pentylheptadecane
CID 528528

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide?
The IUPAC name of 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide (CID 159633015) is 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C[N+](C)(C)CCO.[Br-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide?
The InChIKey is MPJHWDATTLTJDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H74NO.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(34-36(3,4)32-33-37)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35,37H,5-34H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide?
2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide has a molecular weight of 604.89 g/mol, XLogP of 8.25, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(2-tetradecylheptadecyl)azanium bromide is sourced from PubChem (CID 159633015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).