CID 91243232

C42H49B13Cl4N4O3+ — CID 91243232

IUPAC—
SMILESCN(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCC1.[B]B([B])B([B])[B].[B][B]B([B])B([B])[B]
InChIInChI=1S/C22H26Cl2N2O.C20H22Cl2N2O2.B7.B6/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)17-10-13-20(23)21(24)14-17;1-24(17-8-10-26-11-9-17)13-14-2-5-16(6-3-14)23-20(25)15-4-7-18(21)19(22)12-15;1-5-7(4)6(2)3;1-5(2)6(3)4/h8-14,19H,3-7,15H2,1-2H3;2-7,12,17H,8-11,13H2,1H3,(H,23,25);;/p+1
InChIKeySCHWMQLKQYTNRF-UHFFFAOYSA-O
MW940.25 g/mol
LogP6.06
Rot. Bonds13

About CID 91243232

CID 91243232 (PubChem CID 91243232) has the molecular formula C42H49B13Cl4N4O3+ and a molecular weight of 940.25 g/mol.

Molecular Properties

Compound NameCID 91243232
PubChem CID91243232
Molecular FormulaC42H49B13Cl4N4O3+
Molecular Weight940.25 g/mol
Exact Mass940.38
IUPAC Name—
SMILESCN(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCC1.[B]B([B])B([B])[B].[B][B]B([B])B([B])[B]
InChIInChI=1S/C22H26Cl2N2O.C20H22Cl2N2O2.B7.B6/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)17-10-13-20(23)21(24)14-17;1-24(17-8-10-26-11-9-17)13-14-2-5-16(6-3-14)23-20(25)15-4-7-18(21)19(22)12-15;1-5-7(4)6(2)3;1-5(2)6(3)4/h8-14,19H,3-7,15H2,1-2H3;2-7,12,17H,8-11,13H2,1H3,(H,23,25);;/p+1
InChIKeySCHWMQLKQYTNRF-UHFFFAOYSA-O
XLogP6.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.25
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
CID 25269862
[4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 159502297
2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
CID 11633080
cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide
CID 118914110
dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
CID 118914134
[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium
CID 118928864
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940
dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 71586710
dimethyl-[[4-[[2-(4-methylphenyl)-1-benzofuran-5-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 18472495
N-[(3,4-dichlorophenyl)methyl]-N-methylcyclopentanamine
CID 90686398

Frequently Asked Questions

What is the IUPAC name of CID 91243232?
The IUPAC name of CID 91243232 (CID 91243232) is not available.
What is the SMILES notation for CID 91243232?
The canonical SMILES for CID 91243232 is CN(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCOCC1.C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCC1.[B]B([B])B([B])[B].[B][B]B([B])B([B])[B].
What is the InChIKey of CID 91243232?
The InChIKey is SCHWMQLKQYTNRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26Cl2N2O.C20H22Cl2N2O2.B7.B6/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)17-10-13-20(23)21(24)14-17;1-24(17-8-10-26-11-9-17)13-14-2-5-16(6-3-14)23-20(25)15-4-7-18(21)19(22)12-15;1-5-7(4)6(2)3;1-5(2)6(3)4/h8-14,19H,3-7,15H2,1-2H3;2-7,12,17H,8-11,13H2,1H3,(H,23,25);;/p+1.
What are the key properties of CID 91243232?
CID 91243232 has a molecular weight of 940.25 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91243232 is sourced from PubChem (CID 91243232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).