benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium

C31H32ClN4O4+ — CID 24949974

About benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium

benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium (PubChem CID 24949974) has the molecular formula C31H32ClN4O4+ and a molecular weight of 560.07 g/mol. Its IUPAC name is benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium
• PubChem CID: 24949974
• Molecular Formula: C31H32ClN4O4+
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.21
• IUPAC Name: benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium
• SMILES: Cn1c(C[N+](C)(C)Cc2ccccc2)cc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ccccc32)c1[N+](=O)[O-]
• InChI: InChI=1S/C31H31ClN4O4/c1-33-24(20-36(2,3)19-21-9-5-4-6-10-21)15-22(31(33)35(39)40)13-14-29(38)34-18-23(17-32)30-26-12-8-7-11-25(26)28(37)16-27(30)34/h4-16,23H,17-20H2,1-3H3/p+1/b14-13+
• InChIKey: NCVJCHREMGENAX-BUHFOSPRSA-O
• XLogP: 5.95
• TPSA: 88.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium?

The IUPAC name of benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium (CID 24949974) is benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium.

What is the SMILES notation for benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium?

The canonical SMILES for benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium is Cn1c(C[N+](C)(C)Cc2ccccc2)cc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ccccc32)c1[N+](=O)[O-].

What is the InChIKey of benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium?

The InChIKey is NCVJCHREMGENAX-BUHFOSPRSA-O. The full InChI is InChI=1S/C31H31ClN4O4/c1-33-24(20-36(2,3)19-21-9-5-4-6-10-21)15-22(31(33)35(39)40)13-14-29(38)34-18-23(17-32)30-26-12-8-7-11-25(26)28(37)16-27(30)34/h4-16,23H,17-20H2,1-3H3/p+1/b14-13+.

What are the key properties of benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium?

benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium has a molecular weight of 560.07 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-1-methyl-5-nitropyrrol-2-yl]methyl]-dimethylazanium is sourced from PubChem (CID 24949974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).