N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate

C45H68N4O4 — CID 139193621

IUPACN-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate
SMILESCCCCC(=O)Nc1cccc2c1[nH]c1c(NC(=O)CCCC)cccc12.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1
InChIInChI=1S/C22H27N3O2.C16H36N.C7H6O2/c1-3-5-13-19(26)23-17-11-7-9-15-16-10-8-12-18(22(16)25-21(15)17)24-20(27)14-6-4-2;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/h7-12,25H,3-6,13-14H2,1-2H3,(H,23,26)(H,24,27);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1
InChIKeyWVBRJAYNVATGEM-UHFFFAOYSA-M
MW729.06 g/mol
LogP10.63
Rot. Bonds21

About N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate

N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate (PubChem CID 139193621) has the molecular formula C45H68N4O4 and a molecular weight of 729.06 g/mol. Its IUPAC name is N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate.

Molecular Properties

Compound NameN-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate
PubChem CID139193621
Molecular FormulaC45H68N4O4
Molecular Weight729.06 g/mol
Exact Mass728.52
IUPAC NameN-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate
SMILESCCCCC(=O)Nc1cccc2c1[nH]c1c(NC(=O)CCCC)cccc12.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1
InChIInChI=1S/C22H27N3O2.C16H36N.C7H6O2/c1-3-5-13-19(26)23-17-11-7-9-15-16-10-8-12-18(22(16)25-21(15)17)24-20(27)14-6-4-2;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/h7-12,25H,3-6,13-14H2,1-2H3,(H,23,26)(H,24,27);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1
InChIKeyWVBRJAYNVATGEM-UHFFFAOYSA-M
XLogP10.63
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.06
LogP ≤ 510.63
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
N-[6-(2-aminoanilino)-6-oxohexyl]-2,3-dimethyl-1H-indole-6-carboxamide
CID 60207699
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-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate
CID 177374522
Methyl 4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]carbonyl]benzoate
CID 589067
4-(((2-(2-Methyl-1H-indol-3-yl)ethyl)amino)methyl)benzoic acid
CID 145722216

Frequently Asked Questions

What is the IUPAC name of N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate?
The IUPAC name of N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate (CID 139193621) is N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate.
What is the SMILES notation for N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate?
The canonical SMILES for N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate is CCCCC(=O)Nc1cccc2c1[nH]c1c(NC(=O)CCCC)cccc12.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])c1ccccc1.
What is the InChIKey of N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate?
The InChIKey is WVBRJAYNVATGEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N3O2.C16H36N.C7H6O2/c1-3-5-13-19(26)23-17-11-7-9-15-16-10-8-12-18(22(16)25-21(15)17)24-20(27)14-6-4-2;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/h7-12,25H,3-6,13-14H2,1-2H3,(H,23,26)(H,24,27);5-16H2,1-4H3;1-5H,(H,8,9)/q;+1;/p-1.
What are the key properties of N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate?
N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate has a molecular weight of 729.06 g/mol, XLogP of 10.63, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate is sourced from PubChem (CID 139193621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).