2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride

C102H145BrClN31O10S3 — CID 161029780

About 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride

2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride (PubChem CID 161029780) has the molecular formula C102H145BrClN31O10S3 and a molecular weight of 2177.05 g/mol. Its IUPAC name is 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride.

Molecular Properties

• Compound Name: 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride
• PubChem CID: 161029780
• Molecular Formula: C102H145BrClN31O10S3
• Molecular Weight: 2177.05 g/mol
• Exact Mass: 2173.98
• IUPAC Name: 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride
• SMILES: C=CC#N.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(N3CCCN(CC#N)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(CN)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(CNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.N#CCBr.[Cl-]
• InChI: InChI=1S/C21H32N6O4S.C17H21N5.C16H24N6O2S.C16H23N5.C15H20N4.C12H19N3O4S.C3H3N.C2H2BrN.ClH/c1-15-11-17-18(12-16(15)2)22-13-23-19(17)27-8-6-7-26(9-10-27)14-24-32(29,30)25-20(28)31-21(3,4)5;1-13-10-15-16(11-14(13)2)19-12-20-17(15)22-6-3-5-21(7-4-18)8-9-22;1-12-8-14-15(9-13(12)2)18-10-19-16(14)22-5-3-4-21(6-7-22)11-20-25(17,23)24;1-12-8-14-15(9-13(12)2)18-11-19-16(14)21-5-3-4-20(10-17)6-7-21;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-6-3-4-16-5-7-19;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-2-3-4;3-1-2-4;/h11-13,24H,6-10,14H2,1-5H3,(H,25,28);10-12H,3,5-9H2,1-2H3;8-10,20H,3-7,11H2,1-2H3,(H2,17,23,24);8-9,11H,3-7,10,17H2,1-2H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;2H,1H2;1H2;1H
• InChIKey: OKVIGIGORQHJRL-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 503.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.05
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride?

The IUPAC name of 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride (CID 161029780) is 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride.

What is the SMILES notation for 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride?

The canonical SMILES for 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride is C=CC#N.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc2ncnc(N3CCCN(CC#N)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(CN)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(CNS(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCNCC3)c2cc1C.N#CCBr.[Cl-].

What is the InChIKey of 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride?

The InChIKey is OKVIGIGORQHJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S.C17H21N5.C16H24N6O2S.C16H23N5.C15H20N4.C12H19N3O4S.C3H3N.C2H2BrN.ClH/c1-15-11-17-18(12-16(15)2)22-13-23-19(17)27-8-6-7-26(9-10-27)14-24-32(29,30)25-20(28)31-21(3,4)5;1-13-10-15-16(11-14(13)2)19-12-20-17(15)22-6-3-5-21(7-4-18)8-9-22;1-12-8-14-15(9-13(12)2)18-10-19-16(14)22-5-3-4-21(6-7-22)11-20-25(17,23)24;1-12-8-14-15(9-13(12)2)18-11-19-16(14)21-5-3-4-20(10-17)6-7-21;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-6-3-4-16-5-7-19;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-2-3-4;3-1-2-4;/h11-13,24H,6-10,14H2,1-5H3,(H,25,28);10-12H,3,5-9H2,1-2H3;8-10,20H,3-7,11H2,1-2H3,(H2,17,23,24);8-9,11H,3-7,10,17H2,1-2H3;8-10,16H,3-7H2,1-2H3;6-9H,1-5H3;2H,1H2;1H2;1H.

What are the key properties of 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride?

2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride has a molecular weight of 2177.05 g/mol, XLogP of 7.85, 17 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoacetonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methylsulfamoyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethylquinazoline;2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]acetonitrile;[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]methanamine;6,7-dimethyl-4-[4-[(sulfamoylamino)methyl]-1,4-diazepan-1-yl]quinazoline;prop-2-enenitrile;chloride is sourced from PubChem (CID 161029780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).