CID 140900674

C18H27BN6O+ — CID 140900674

IUPAC—
SMILESCN(C)c1ccc(/N=N/c2n(CCCCCN[B]C=O)cc[n+]2C)cc1
InChIInChI=1S/C18H27BN6O/c1-23(2)17-9-7-16(8-10-17)21-22-18-24(3)13-14-25(18)12-6-4-5-11-20-19-15-26/h7-10,13-15,20H,4-6,11-12H2,1-3H3/q+1
InChIKeyMFBMUPXYRPIEBT-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.36
Rot. Bonds11

About CID 140900674

CID 140900674 (PubChem CID 140900674) has the molecular formula C18H27BN6O+ and a molecular weight of 354.27 g/mol.

Molecular Properties

Compound NameCID 140900674
PubChem CID140900674
Molecular FormulaC18H27BN6O+
Molecular Weight354.27 g/mol
Exact Mass354.23
IUPAC Name—
SMILESCN(C)c1ccc(/N=N/c2n(CCCCCN[B]C=O)cc[n+]2C)cc1
InChIInChI=1S/C18H27BN6O/c1-23(2)17-9-7-16(8-10-17)21-22-18-24(3)13-14-25(18)12-6-4-5-11-20-19-15-26/h7-10,13-15,20H,4-6,11-12H2,1-3H3/q+1
InChIKeyMFBMUPXYRPIEBT-UHFFFAOYSA-N
XLogP2.36
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze CID 140900674 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

4-[[1-(5-aminopentyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline
CID 122549887
N-[4-[4-[[1-[6-[2-[[4-(4-acetamidoanilino)phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]diazenyl]anilino]phenyl]acetamide
CID 58671696
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 163804345
methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene
CID 91553214
N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 122549857
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline
CID 58671868
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 59146689
N,N'-bis[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine;methane
CID 158727997
tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate
CID 122549241
4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide
CID 140900688

Frequently Asked Questions

What is the IUPAC name of CID 140900674?
The IUPAC name of CID 140900674 (CID 140900674) is not available.
What is the SMILES notation for CID 140900674?
The canonical SMILES for CID 140900674 is CN(C)c1ccc(/N=N/c2n(CCCCCN[B]C=O)cc[n+]2C)cc1.
What is the InChIKey of CID 140900674?
The InChIKey is MFBMUPXYRPIEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN6O/c1-23(2)17-9-7-16(8-10-17)21-22-18-24(3)13-14-25(18)12-6-4-5-11-20-19-15-26/h7-10,13-15,20H,4-6,11-12H2,1-3H3/q+1.
What are the key properties of CID 140900674?
CID 140900674 has a molecular weight of 354.27 g/mol, XLogP of 2.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140900674 is sourced from PubChem (CID 140900674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).