2,3-dimethylhenicosan-2-yl(trimethoxy)azanium

C26H56NO3+ — CID 175531441

IUPAC2,3-dimethylhenicosan-2-yl(trimethoxy)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C)C(C)(C)[N+](OC)(OC)OC
InChIInChI=1S/C26H56NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26(3,4)27(28-5,29-6)30-7/h25H,8-24H2,1-7H3/q+1
InChIKeyCDCCTOFOQYTJIT-UHFFFAOYSA-N
MW430.74 g/mol
LogP8.55
Rot. Bonds22

About 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium

2,3-dimethylhenicosan-2-yl(trimethoxy)azanium (PubChem CID 175531441) has the molecular formula C26H56NO3+ and a molecular weight of 430.74 g/mol. Its IUPAC name is 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium.

Molecular Properties

Compound Name2,3-dimethylhenicosan-2-yl(trimethoxy)azanium
PubChem CID175531441
Molecular FormulaC26H56NO3+
Molecular Weight430.74 g/mol
Exact Mass430.43
IUPAC Name2,3-dimethylhenicosan-2-yl(trimethoxy)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C)C(C)(C)[N+](OC)(OC)OC
InChIInChI=1S/C26H56NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26(3,4)27(28-5,29-6)30-7/h25H,8-24H2,1-7H3/q+1
InChIKeyCDCCTOFOQYTJIT-UHFFFAOYSA-N
XLogP8.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
2-methoxy-2,3-dimethylundecane
CID 150941081
2,2,3-trimethylundecane
CID 21285055
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100
2,3-dimethyltridecane-2-thiol
CID 175066611
2-chloro-2,3-dimethyltridecane
CID 87222996
2,3-dimethylhexadecan-2-amine
CID 87479269
2-chloro-2,3-dimethylnonane
CID 87897655
2,3,3,4-tetramethylnonadecane
CID 174953704
2,3-dimethylnonadecan-2-ylsilane
CID 175060938
2-iodo-2,3-dimethylnonane
CID 157257011
3-methylheptadecane-2,2-diamine
CID 141040528

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium?
The IUPAC name of 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium (CID 175531441) is 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium.
What is the SMILES notation for 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium?
The canonical SMILES for 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium is CCCCCCCCCCCCCCCCCCC(C)C(C)(C)[N+](OC)(OC)OC.
What is the InChIKey of 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium?
The InChIKey is CDCCTOFOQYTJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26(3,4)27(28-5,29-6)30-7/h25H,8-24H2,1-7H3/q+1.
What are the key properties of 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium?
2,3-dimethylhenicosan-2-yl(trimethoxy)azanium has a molecular weight of 430.74 g/mol, XLogP of 8.55, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhenicosan-2-yl(trimethoxy)azanium is sourced from PubChem (CID 175531441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).