azanium;2-butyl-2-methylhexadecanoic acid;chloride

C21H46ClNO2 — CID 161127184

IUPACazanium;2-butyl-2-methylhexadecanoic acid;chloride
SMILESCCCCCCCCCCCCCCC(C)(CCCC)C(=O)O.[Cl-].[NH4+]
InChIInChI=1S/C21H42O2.ClH.H3N/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21(3,20(22)23)18-7-5-2;;/h4-19H2,1-3H3,(H,22,23);1H;1H3
InChIKeyHOEZEVUUXDJFGO-UHFFFAOYSA-N
MW380.06 g/mol
LogP4.74
Rot. Bonds17

About azanium;2-butyl-2-methylhexadecanoic acid;chloride

azanium;2-butyl-2-methylhexadecanoic acid;chloride (PubChem CID 161127184) has the molecular formula C21H46ClNO2 and a molecular weight of 380.06 g/mol. Its IUPAC name is azanium;2-butyl-2-methylhexadecanoic acid;chloride.

Molecular Properties

Compound Nameazanium;2-butyl-2-methylhexadecanoic acid;chloride
PubChem CID161127184
Molecular FormulaC21H46ClNO2
Molecular Weight380.06 g/mol
Exact Mass379.32
IUPAC Nameazanium;2-butyl-2-methylhexadecanoic acid;chloride
SMILESCCCCCCCCCCCCCCC(C)(CCCC)C(=O)O.[Cl-].[NH4+]
InChIInChI=1S/C21H42O2.ClH.H3N/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21(3,20(22)23)18-7-5-2;;/h4-19H2,1-3H3,(H,22,23);1H;1H3
InChIKeyHOEZEVUUXDJFGO-UHFFFAOYSA-N
XLogP4.74
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.06
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
2-butyl-2-methylhexanoic acid
CID 15930803
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
2-hexyl-2-methyldodecanedioic acid
CID 90370691
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-methyl-2-propylnonanedioic acid
CID 160508376
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076

Frequently Asked Questions

What is the IUPAC name of azanium;2-butyl-2-methylhexadecanoic acid;chloride?
The IUPAC name of azanium;2-butyl-2-methylhexadecanoic acid;chloride (CID 161127184) is azanium;2-butyl-2-methylhexadecanoic acid;chloride.
What is the SMILES notation for azanium;2-butyl-2-methylhexadecanoic acid;chloride?
The canonical SMILES for azanium;2-butyl-2-methylhexadecanoic acid;chloride is CCCCCCCCCCCCCCC(C)(CCCC)C(=O)O.[Cl-].[NH4+].
What is the InChIKey of azanium;2-butyl-2-methylhexadecanoic acid;chloride?
The InChIKey is HOEZEVUUXDJFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2.ClH.H3N/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-21(3,20(22)23)18-7-5-2;;/h4-19H2,1-3H3,(H,22,23);1H;1H3.
What are the key properties of azanium;2-butyl-2-methylhexadecanoic acid;chloride?
azanium;2-butyl-2-methylhexadecanoic acid;chloride has a molecular weight of 380.06 g/mol, XLogP of 4.74, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;2-butyl-2-methylhexadecanoic acid;chloride is sourced from PubChem (CID 161127184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).