N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide

C22H29Cl2I4N6- — CID 158791774

About N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide

N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide (PubChem CID 158791774) has the molecular formula C22H29Cl2I4N6- and a molecular weight of 956.04 g/mol. Its IUPAC name is N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide.

Molecular Properties

• Compound Name: N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide
• PubChem CID: 158791774
• Molecular Formula: C22H29Cl2I4N6-
• Molecular Weight: 956.04 g/mol
• Exact Mass: 954.80
• IUPAC Name: N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide
• SMILES: CI.CN(CC#CN)Cc1cc(Cl)ccc1N.CN1CC(N)=Nc2ccc(Cl)cc2C1.I[I-]I
• InChI: InChI=1S/C11H14ClN3.C10H12ClN3.CH3I.I3/c1-15(6-2-5-13)8-9-7-10(12)3-4-11(9)14;1-14-5-7-4-8(11)2-3-9(7)13-10(12)6-14;1-2;1-3-2/h3-4,7H,6,8,13-14H2,1H3;2-4H,5-6H2,1H3,(H2,12,13);1H3;/q;;;-1
• InChIKey: NWVNBTDPYHHRGO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 96.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	956.04
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide?

The IUPAC name of N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide (CID 158791774) is N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide.

What is the SMILES notation for N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide?

The canonical SMILES for N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide is CI.CN(CC#CN)Cc1cc(Cl)ccc1N.CN1CC(N)=Nc2ccc(Cl)cc2C1.I[I-]I.

What is the InChIKey of N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide?

The InChIKey is NWVNBTDPYHHRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3.C10H12ClN3.CH3I.I3/c1-15(6-2-5-13)8-9-7-10(12)3-4-11(9)14;1-14-5-7-4-8(11)2-3-9(7)13-10(12)6-14;1-2;1-3-2/h3-4,7H,6,8,13-14H2,1H3;2-4H,5-6H2,1H3,(H2,12,13);1H3;/q;;;-1.

What are the key properties of N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide?

N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide has a molecular weight of 956.04 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-amino-5-chlorophenyl)methyl]-N'-methylprop-1-yne-1,3-diamine;7-chloro-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-amine;iodomethane;triiodide is sourced from PubChem (CID 158791774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).