azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride

C36H45Br2Cl4N9O3S — CID 161112731

IUPACazane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride
SMILESBr.CNCCCn1c(N)nc2cccc(Cl)c21.Cl.Cl.N.[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2cccc(Cl)c2n1CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24BrClN4O3S.C11H15ClN4.BrH.2ClH.H3N/c1-29(35(33,34)20-7-3-2-4-8-20)15-6-16-30-24-21(27)9-5-10-22(24)31(25(30)28)17-23(32)18-11-13-19(26)14-12-18;1-14-6-3-7-16-10-8(12)4-2-5-9(10)15-11(16)13;;;;/h2-5,7-14,28H,6,15-17H2,1H3;2,4-5,14H,3,6-7H2,1H3,(H2,13,15);3*1H;1H3/b28-25-;;;;;
InChIKeyGQPQCCNKMJHXMY-JRTCRKCESA-N
MW985.50 g/mol
LogP8.40
Rot. Bonds13

About azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride

azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride (PubChem CID 161112731) has the molecular formula C36H45Br2Cl4N9O3S and a molecular weight of 985.50 g/mol. Its IUPAC name is azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride.

Molecular Properties

Compound Nameazane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride
PubChem CID161112731
Molecular FormulaC36H45Br2Cl4N9O3S
Molecular Weight985.50 g/mol
Exact Mass981.05
IUPAC Nameazane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride
SMILESBr.CNCCCn1c(N)nc2cccc(Cl)c21.Cl.Cl.N.[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2cccc(Cl)c2n1CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24BrClN4O3S.C11H15ClN4.BrH.2ClH.H3N/c1-29(35(33,34)20-7-3-2-4-8-20)15-6-16-30-24-21(27)9-5-10-22(24)31(25(30)28)17-23(32)18-11-13-19(26)14-12-18;1-14-6-3-7-16-10-8(12)4-2-5-9(10)15-11(16)13;;;;/h2-5,7-14,28H,6,15-17H2,1H3;2,4-5,14H,3,6-7H2,1H3,(H2,13,15);3*1H;1H3/b28-25-;;;;;
InChIKeyGQPQCCNKMJHXMY-JRTCRKCESA-N
XLogP8.40
TPSA179.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.50
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride?
The IUPAC name of azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride (CID 161112731) is azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride.
What is the SMILES notation for azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride?
The canonical SMILES for azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride is Br.CNCCCn1c(N)nc2cccc(Cl)c21.Cl.Cl.N.[H]/N=c1\n(CC(=O)c2ccc(Br)cc2)c2cccc(Cl)c2n1CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride?
The InChIKey is GQPQCCNKMJHXMY-JRTCRKCESA-N. The full InChI is InChI=1S/C25H24BrClN4O3S.C11H15ClN4.BrH.2ClH.H3N/c1-29(35(33,34)20-7-3-2-4-8-20)15-6-16-30-24-21(27)9-5-10-22(24)31(25(30)28)17-23(32)18-11-13-19(26)14-12-18;1-14-6-3-7-16-10-8(12)4-2-5-9(10)15-11(16)13;;;;/h2-5,7-14,28H,6,15-17H2,1H3;2,4-5,14H,3,6-7H2,1H3,(H2,13,15);3*1H;1H3/b28-25-;;;;;.
What are the key properties of azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride?
azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride has a molecular weight of 985.50 g/mol, XLogP of 8.40, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;N-[3-[3-[2-(4-bromophenyl)-2-oxoethyl]-7-chloro-2-iminobenzimidazol-1-yl]propyl]-N-methylbenzenesulfonamide;7-chloro-1-[3-(methylamino)propyl]benzimidazol-2-amine;hydrobromide;dihydrochloride is sourced from PubChem (CID 161112731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).