N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate

C49H60N4O4 — CID 139193620

IUPACN-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2c1[nH]c1c(NC(=O)c3ccccc3)cccc12)c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C26H19N3O2.C16H36N.C7H6O2/c30-25(17-9-3-1-4-10-17)27-21-15-7-13-19-20-14-8-16-22(24(20)29-23(19)21)28-26(31)18-11-5-2-6-12-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h1-16,29H,(H,27,30)(H,28,31);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1
InChIKeyGROPQUYORZOARG-UHFFFAOYSA-M
MW769.04 g/mol
LogP10.88
Rot. Bonds17

About N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate

N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate (PubChem CID 139193620) has the molecular formula C49H60N4O4 and a molecular weight of 769.04 g/mol. Its IUPAC name is N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate.

Molecular Properties

Compound NameN-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate
PubChem CID139193620
Molecular FormulaC49H60N4O4
Molecular Weight769.04 g/mol
Exact Mass768.46
IUPAC NameN-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2c1[nH]c1c(NC(=O)c3ccccc3)cccc12)c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C26H19N3O2.C16H36N.C7H6O2/c30-25(17-9-3-1-4-10-17)27-21-15-7-13-19-20-14-8-16-22(24(20)29-23(19)21)28-26(31)18-11-5-2-6-12-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h1-16,29H,(H,27,30)(H,28,31);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1
InChIKeyGROPQUYORZOARG-UHFFFAOYSA-M
XLogP10.88
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(9-Ethylcarbazol-3-yl)carbamoyl]phenyl] benzoic acid
CID 280492
{(S)-4-[(S)-1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-4-[(1H-indole-2-carbonyl)-amino]-butyl}-carbamic acid benzyl ester
CID 44400223
2-[4-[[2,3-Dimethyl-5-(2-phenylbutanoylamino)indol-1-yl]methyl]phenyl]benzoic acid
CID 46233040
2-[4-[[5-(2-Phenylbutanoylamino)-2-propylindol-1-yl]methyl]phenyl]benzoic acid
CID 46233070
2-[4-[[1-Methyl-6-(1-phenylpropylcarbamoyl)-2-propylindol-3-yl]methyl]phenyl]benzoic acid
CID 76310607
2-[4-[[6-(1-phenylpropylcarbamoyl)-2-propyl-1H-indol-3-yl]methyl]phenyl]benzoic acid
CID 76325125
benzyl N-[6-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(1H-indole-2-carbonylamino)-6-oxohexyl]carbamate
CID 44312625
4-[(1-Phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]benzoic acid
CID 145980597
Methyl 4-[[4-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate
CID 177645014
(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-21-(4-methylpiperazine-1-carbonyl)-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-8-carboxylic acid
CID 177658064
3-[[cyclohexyl(methyl)amino]methyl]-4-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoic acid
CID 169079716
ethyl 3-[6-fluoro-8-(methylamino)-1-oxo-9H-pyrido[3,4-b]indol-2-yl]benzoate
CID 169079729

Frequently Asked Questions

What is the IUPAC name of N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate?
The IUPAC name of N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate (CID 139193620) is N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate.
What is the SMILES notation for N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate?
The canonical SMILES for N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate is CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2c1[nH]c1c(NC(=O)c3ccccc3)cccc12)c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate?
The InChIKey is GROPQUYORZOARG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19N3O2.C16H36N.C7H6O2/c30-25(17-9-3-1-4-10-17)27-21-15-7-13-19-20-14-8-16-22(24(20)29-23(19)21)28-26(31)18-11-5-2-6-12-18;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)6-4-2-1-3-5-6/h1-16,29H,(H,27,30)(H,28,31);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1.
What are the key properties of N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate?
N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate has a molecular weight of 769.04 g/mol, XLogP of 10.88, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate is sourced from PubChem (CID 139193620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).