henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium

C29H62NO3+ — CID 160833252

IUPAChenicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)[N+](C)(C)CCC(OC)(OC)OC
InChIInChI=1S/C29H62NO3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(9-2)30(3,4)27-26-29(31-5,32-6)33-7/h28H,8-27H2,1-7H3/q+1
InChIKeySHBSNGDBJGASFF-UHFFFAOYSA-N
MW472.82 g/mol
LogP8.48
Rot. Bonds25

About henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium

henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium (PubChem CID 160833252) has the molecular formula C29H62NO3+ and a molecular weight of 472.82 g/mol. Its IUPAC name is henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium.

Molecular Properties

Compound Namehenicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium
PubChem CID160833252
Molecular FormulaC29H62NO3+
Molecular Weight472.82 g/mol
Exact Mass472.47
IUPAC Namehenicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(CC)[N+](C)(C)CCC(OC)(OC)OC
InChIInChI=1S/C29H62NO3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(9-2)30(3,4)27-26-29(31-5,32-6)33-7/h28H,8-27H2,1-7H3/q+1
InChIKeySHBSNGDBJGASFF-UHFFFAOYSA-N
XLogP8.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
dimethyl-di(octan-3-yl)azanium
CID 155126039
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
1,1,1-trimethoxytridecane
CID 102481821
dodecyl-dimethyl-(4,4,4-trimethoxybutyl)azanium chloride
CID 159306426
docosan-3-yl(trimethyl)azanium chloride
CID 87279743
N,N-dimethyltetradecan-3-amine oxide
CID 88695896
tris-decyl(dodecan-3-yl)azanium
CID 157450387
hydroxy-dimethyl-tetradecan-3-ylazanium
CID 87744782
ethyl-dimethyl-octadecan-9-ylazanium
CID 21324513
2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium
CID 22993215
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998

Frequently Asked Questions

What is the IUPAC name of henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium?
The IUPAC name of henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium (CID 160833252) is henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium.
What is the SMILES notation for henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium?
The canonical SMILES for henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium is CCCCCCCCCCCCCCCCCCC(CC)[N+](C)(C)CCC(OC)(OC)OC.
What is the InChIKey of henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium?
The InChIKey is SHBSNGDBJGASFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62NO3/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(9-2)30(3,4)27-26-29(31-5,32-6)33-7/h28H,8-27H2,1-7H3/q+1.
What are the key properties of henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium?
henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium has a molecular weight of 472.82 g/mol, XLogP of 8.48, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium is sourced from PubChem (CID 160833252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).