N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane

C70H51Br2N6O3+ — CID 159252706

IUPACN'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc(Br)c1.O=C(CCCCCc1nc2ccccc2[nH]1)Nc1cccc(Br)c1.[H+]
InChIInChI=1S/C31H4.C19H22BrN3O2.C19H20BrN3O.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;20-14-7-6-8-15(13-14)22-18(24)11-2-1-3-12-19(25)23-17-10-5-4-9-16(17)21;20-14-7-6-8-15(13-14)21-19(24)12-3-1-2-11-18-22-16-9-4-5-10-17(16)23-18;/h1H,2H3;4-10,13H,1-3,11-12,21H2,(H,22,24)(H,23,25);4-10,13H,1-3,11-12H2,(H,21,24)(H,22,23);1H4/p+1
InChIKeyKVMSSVYLNLGDQA-UHFFFAOYSA-O
MW1184.02 g/mol
LogP11.06
Rot. Bonds15

About N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane

N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane (PubChem CID 159252706) has the molecular formula C70H51Br2N6O3+ and a molecular weight of 1184.02 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane
PubChem CID159252706
Molecular FormulaC70H51Br2N6O3+
Molecular Weight1184.02 g/mol
Exact Mass1181.24
IUPAC NameN'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc(Br)c1.O=C(CCCCCc1nc2ccccc2[nH]1)Nc1cccc(Br)c1.[H+]
InChIInChI=1S/C31H4.C19H22BrN3O2.C19H20BrN3O.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;20-14-7-6-8-15(13-14)22-18(24)11-2-1-3-12-19(25)23-17-10-5-4-9-16(17)21;20-14-7-6-8-15(13-14)21-19(24)12-3-1-2-11-18-22-16-9-4-5-10-17(16)23-18;/h1H,2H3;4-10,13H,1-3,11-12,21H2,(H,22,24)(H,23,25);4-10,13H,1-3,11-12H2,(H,21,24)(H,22,23);1H4/p+1
InChIKeyKVMSSVYLNLGDQA-UHFFFAOYSA-O
XLogP11.06
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.02
LogP ≤ 511.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane with MolForge

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Related Compounds

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3-(1H-benzimidazol-2-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
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7-amino-N-(3-bromophenyl)heptanamide;hydrochloride
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3-[3-(1H-benzimidazol-2-yl)propanoylamino]-N,N-diethylbenzamide
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CID 135869613
N-(3-bromophenyl)heptanamide
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N-(2-acetamido-4,5-difluorophenyl)-3-(1H-benzimidazol-2-yl)propanamide
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N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]propanamide
CID 20933779
ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
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methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane?
The IUPAC name of N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane (CID 159252706) is N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane.
What is the SMILES notation for N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane?
The canonical SMILES for N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Nc1ccccc1NC(=O)CCCCCC(=O)Nc1cccc(Br)c1.O=C(CCCCCc1nc2ccccc2[nH]1)Nc1cccc(Br)c1.[H+].
What is the InChIKey of N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane?
The InChIKey is KVMSSVYLNLGDQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H4.C19H22BrN3O2.C19H20BrN3O.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;20-14-7-6-8-15(13-14)22-18(24)11-2-1-3-12-19(25)23-17-10-5-4-9-16(17)21;20-14-7-6-8-15(13-14)21-19(24)12-3-1-2-11-18-22-16-9-4-5-10-17(16)23-18;/h1H,2H3;4-10,13H,1-3,11-12,21H2,(H,22,24)(H,23,25);4-10,13H,1-3,11-12H2,(H,21,24)(H,22,23);1H4/p+1.
What are the key properties of N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane?
N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane has a molecular weight of 1184.02 g/mol, XLogP of 11.06, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-N-(3-bromophenyl)heptanediamide;6-(1H-benzimidazol-2-yl)-N-(3-bromophenyl)hexanamide;hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;hydron;methane is sourced from PubChem (CID 159252706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).