CID 157399128

C29H62NO3+ — CID 157399128

IUPAC—
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)(CC)C1CCCCC1.OOO
InChIInChI=1S/C29H60N.H2O3/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(4,5)29(7-2,8-3)28-25-22-21-23-26-28;1-3-2/h28H,6-27H2,1-5H3;1-2H/q+1;
InChIKeyBMXZAOOODVIJTD-UHFFFAOYSA-N
MW472.82 g/mol
LogP9.63
Rot. Bonds19

About CID 157399128

CID 157399128 (PubChem CID 157399128) has the molecular formula C29H62NO3+ and a molecular weight of 472.82 g/mol.

Molecular Properties

Compound NameCID 157399128
PubChem CID157399128
Molecular FormulaC29H62NO3+
Molecular Weight472.82 g/mol
Exact Mass472.47
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CC)(CC)C1CCCCC1.OOO
InChIInChI=1S/C29H60N.H2O3/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(4,5)29(7-2,8-3)28-25-22-21-23-26-28;1-3-2/h28H,6-27H2,1-5H3;1-2H/q+1;
InChIKeyBMXZAOOODVIJTD-UHFFFAOYSA-N
XLogP9.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 59.63
H-Bond Donors ≤ 52
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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze CID 157399128 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158406819
CID 158406819
CID 159556097
CID 159556097
cyclododecyl-dimethyl-nonylazanium
CID 175529320
(2-hydroxycyclohexyl)-dimethyl-pentadecylazanium bromide
CID 70636553
cycloheptyloxymethyl-decyl-dimethylazanium
CID 10712689
3-cyclohexylnonan-3-ylphosphane
CID 174798619
N-heptadecyl-N-methylcyclohexanamine oxide
CID 122613241
cyclododecyloxymethyl-decyl-dimethylazanium chloride
CID 10645663
cycloundecyl-dimethyl-nonylazanium;phosphoric acid
CID 175529024
2-(2-cyclohexyloctan-2-yloxy)octan-2-ylcyclohexane
CID 139747776
6-cyclohexylundecan-6-ylcyclohexane
CID 140522686
cyclohexyl-dipropyl-tetradecylazanium
CID 14671689

Frequently Asked Questions

What is the IUPAC name of CID 157399128?
The IUPAC name of CID 157399128 (CID 157399128) is not available.
What is the SMILES notation for CID 157399128?
The canonical SMILES for CID 157399128 is CCCCCCCCCCCCCCCC[N+](C)(C)C(CC)(CC)C1CCCCC1.OOO.
What is the InChIKey of CID 157399128?
The InChIKey is BMXZAOOODVIJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N.H2O3/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(4,5)29(7-2,8-3)28-25-22-21-23-26-28;1-3-2/h28H,6-27H2,1-5H3;1-2H/q+1;.
What are the key properties of CID 157399128?
CID 157399128 has a molecular weight of 472.82 g/mol, XLogP of 9.63, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157399128 is sourced from PubChem (CID 157399128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).