benzyl(2-methyltridecan-2-yl)azanium trichloride

C21H38Cl3N-2 — CID 87756712

IUPACbenzyl(2-methyltridecan-2-yl)azanium trichloride
SMILESCCCCCCCCCCCC(C)(C)[NH2+]Cc1ccccc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C21H37N.3ClH/c1-4-5-6-7-8-9-10-11-15-18-21(2,3)22-19-20-16-13-12-14-17-20;;;/h12-14,16-17,22H,4-11,15,18-19H2,1-3H3;3*1H/p-2
InChIKeyGPCGGUBGSJTGNR-UHFFFAOYSA-L
MW410.90 g/mol
LogP-3.54
Rot. Bonds13

About benzyl(2-methyltridecan-2-yl)azanium trichloride

benzyl(2-methyltridecan-2-yl)azanium trichloride (PubChem CID 87756712) has the molecular formula C21H38Cl3N-2 and a molecular weight of 410.90 g/mol. Its IUPAC name is benzyl(2-methyltridecan-2-yl)azanium trichloride.

Molecular Properties

Compound Namebenzyl(2-methyltridecan-2-yl)azanium trichloride
PubChem CID87756712
Molecular FormulaC21H38Cl3N-2
Molecular Weight410.90 g/mol
Exact Mass409.21
IUPAC Namebenzyl(2-methyltridecan-2-yl)azanium trichloride
SMILESCCCCCCCCCCCC(C)(C)[NH2+]Cc1ccccc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C21H37N.3ClH/c1-4-5-6-7-8-9-10-11-15-18-21(2,3)22-19-20-16-13-12-14-17-20;;;/h12-14,16-17,22H,4-11,15,18-19H2,1-3H3;3*1H/p-2
InChIKeyGPCGGUBGSJTGNR-UHFFFAOYSA-L
XLogP-3.54
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 5-3.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyltetradecylbenzene
CID 141108755
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CID 54064066
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CID 54410414
5-butylhexadecan-5-ylbenzene
CID 173084700
hexakis(decane);ethylbenzene
CID 173398562
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
2,2-diethylundecylbenzene
CID 151975771
8-benzylpentadecan-8-ol
CID 13016086
N-benzyl-2-methyltridecan-2-amine;hydrochloride
CID 173095705
2-methyl-N-(2-methyldodecan-2-yl)-N-(2-phenylethyl)dodecan-2-amine
CID 139722899
2-methyl-N-(2-methylpentadecan-2-yl)-N-(2-phenylethyl)pentadecan-2-amine
CID 139723830
[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461

Frequently Asked Questions

What is the IUPAC name of benzyl(2-methyltridecan-2-yl)azanium trichloride?
The IUPAC name of benzyl(2-methyltridecan-2-yl)azanium trichloride (CID 87756712) is benzyl(2-methyltridecan-2-yl)azanium trichloride.
What is the SMILES notation for benzyl(2-methyltridecan-2-yl)azanium trichloride?
The canonical SMILES for benzyl(2-methyltridecan-2-yl)azanium trichloride is CCCCCCCCCCCC(C)(C)[NH2+]Cc1ccccc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of benzyl(2-methyltridecan-2-yl)azanium trichloride?
The InChIKey is GPCGGUBGSJTGNR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H37N.3ClH/c1-4-5-6-7-8-9-10-11-15-18-21(2,3)22-19-20-16-13-12-14-17-20;;;/h12-14,16-17,22H,4-11,15,18-19H2,1-3H3;3*1H/p-2.
What are the key properties of benzyl(2-methyltridecan-2-yl)azanium trichloride?
benzyl(2-methyltridecan-2-yl)azanium trichloride has a molecular weight of 410.90 g/mol, XLogP of -3.54, 13 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(2-methyltridecan-2-yl)azanium trichloride is sourced from PubChem (CID 87756712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).