[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride

C34H45Cl2N10O5+ — CID 22115035

About [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride

[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride (PubChem CID 22115035) has the molecular formula C34H45Cl2N10O5+ and a molecular weight of 744.70 g/mol. Its IUPAC name is [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride.

Molecular Properties

• Compound Name: [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride
• PubChem CID: 22115035
• Molecular Formula: C34H45Cl2N10O5+
• Molecular Weight: 744.70 g/mol
• Exact Mass: 743.29
• IUPAC Name: [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride
• SMILES: Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](NCCCl)(OC)C(=O)c4ccc(CC)c(C)c4)cn3C)cn2C)cn1C
• InChI: InChI=1S/C34H43ClN10O5.ClH/c1-7-22-8-9-23(14-21(22)2)34(49)45(50-6,39-13-11-35)26-17-29(44(5)20-26)33(48)41-25-16-28(43(4)19-25)32(47)40-24-15-27(42(3)18-24)31(46)38-12-10-30(36)37;/h8-9,14-20,39H,7,10-13H2,1-6H3,(H5-,36,37,38,40,41,46,47,48);1H/p+1
• InChIKey: YLJSIHVYAKYKAC-UHFFFAOYSA-O
• XLogP: 4.01
• TPSA: 190.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride?

The IUPAC name of [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride (CID 22115035) is [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride.

What is the SMILES notation for [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride?

The canonical SMILES for [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](NCCCl)(OC)C(=O)c4ccc(CC)c(C)c4)cn3C)cn2C)cn1C.

What is the InChIKey of [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride?

The InChIKey is YLJSIHVYAKYKAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H43ClN10O5.ClH/c1-7-22-8-9-23(14-21(22)2)34(49)45(50-6,39-13-11-35)26-17-29(44(5)20-26)33(48)41-25-16-28(43(4)19-25)32(47)40-24-15-27(42(3)18-24)31(46)38-12-10-30(36)37;/h8-9,14-20,39H,7,10-13H2,1-6H3,(H5-,36,37,38,40,41,46,47,48);1H/p+1.

What are the key properties of [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride?

[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride has a molecular weight of 744.70 g/mol, XLogP of 4.01, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride is sourced from PubChem (CID 22115035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).