4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride

C26H56ClN — CID 175358418

IUPAC4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride
SMILESCCCCCCCCCCCCC(C)C(C)(CCC)[N+](C)(CCC)CCC.[Cl-]
InChIInChI=1S/C26H56N.ClH/c1-8-12-13-14-15-16-17-18-19-20-21-25(5)26(6,22-9-2)27(7,23-10-3)24-11-4;/h25H,8-24H2,1-7H3;1H/q+1;/p-1
InChIKeyMQJXEEUXWQFXKT-UHFFFAOYSA-M
MW418.19 g/mol
LogP5.76
Rot. Bonds19

About 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride

4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride (PubChem CID 175358418) has the molecular formula C26H56ClN and a molecular weight of 418.19 g/mol. Its IUPAC name is 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride.

Molecular Properties

Compound Name4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride
PubChem CID175358418
Molecular FormulaC26H56ClN
Molecular Weight418.19 g/mol
Exact Mass417.41
IUPAC Name4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride
SMILESCCCCCCCCCCCCC(C)C(C)(CCC)[N+](C)(CCC)CCC.[Cl-]
InChIInChI=1S/C26H56N.ClH/c1-8-12-13-14-15-16-17-18-19-20-21-25(5)26(6,22-9-2)27(7,23-10-3)24-11-4;/h25H,8-24H2,1-7H3;1H/q+1;/p-1
InChIKeyMQJXEEUXWQFXKT-UHFFFAOYSA-M
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

azanium;2,3-dimethylhenicosan-2-yl(trimethyl)azanium;dichloride
CID 141486258
4-chloro-4,5-dimethyltridecane
CID 152641357
2,2,3-trimethylundecane
CID 21285055
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
5,6-dimethyl-5-propyltridecane-4,4-diol
CID 175779679
2,3-dimethylnonadecan-2-ylsilane
CID 175060938
2-chloro-2,3-dimethyltridecane
CID 87222996
3-methylheptadecane-2,2-diamine
CID 141040528
2,3-dimethylhexadecan-2-amine
CID 87479269
2-chloro-2,3-dimethylnonane
CID 87897655
2,3-dimethyltridecane-2-thiol
CID 175066611
2,3,3,4-tetramethylnonadecane
CID 174953704

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride?
The IUPAC name of 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride (CID 175358418) is 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride.
What is the SMILES notation for 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride?
The canonical SMILES for 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride is CCCCCCCCCCCCC(C)C(C)(CCC)[N+](C)(CCC)CCC.[Cl-].
What is the InChIKey of 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride?
The InChIKey is MQJXEEUXWQFXKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H56N.ClH/c1-8-12-13-14-15-16-17-18-19-20-21-25(5)26(6,22-9-2)27(7,23-10-3)24-11-4;/h25H,8-24H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride?
4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride has a molecular weight of 418.19 g/mol, XLogP of 5.76, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylheptadecan-4-yl-methyl-dipropylazanium chloride is sourced from PubChem (CID 175358418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).