2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

C56H65N2O10S3+ — CID 157079804

About 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 157079804) has the molecular formula C56H65N2O10S3+ and a molecular weight of 1022.34 g/mol. Its IUPAC name is 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 157079804
• Molecular Formula: C56H65N2O10S3+
• Molecular Weight: 1022.34 g/mol
• Exact Mass: 1021.38
• IUPAC Name: 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: C=C(C)C(=O)CCCCCCc1ccc(C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)=CC=C2N(CCCC)c3ccc4ccccc4c3C2(C)C)cc1
• InChI: InChI=1S/C56H64N2O10S3/c1-8-9-33-57-47-29-25-42-18-14-15-19-44(42)53(47)55(4,5)51(57)31-26-41(40-23-21-39(22-24-40)17-12-10-11-13-20-49(59)38(2)3)27-32-52-56(6,7)54-46-36-43(70(63,64)65)37-50(71(66,67)68)45(46)28-30-48(54)58(52)34-16-35-69(60,61)62/h14-15,18-19,21-32,36-37H,2,8-13,16-17,20,33-35H2,1,3-7H3,(H2-,60,61,62,63,64,65,66,67,68)/p+1
• InChIKey: OBGVWYJFLUJQPR-UHFFFAOYSA-O
• XLogP: 11.90
• TPSA: 186.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.34
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (CID 157079804) is 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is C=C(C)C(=O)CCCCCCc1ccc(C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)=CC=C2N(CCCC)c3ccc4ccccc4c3C2(C)C)cc1.

What is the InChIKey of 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is OBGVWYJFLUJQPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H64N2O10S3/c1-8-9-33-57-47-29-25-42-18-14-15-19-44(42)53(47)55(4,5)51(57)31-26-41(40-23-21-39(22-24-40)17-12-10-11-13-20-49(59)38(2)3)27-32-52-56(6,7)54-46-36-43(70(63,64)65)37-50(71(66,67)68)45(46)28-30-48(54)58(52)34-16-35-69(60,61)62/h14-15,18-19,21-32,36-37H,2,8-13,16-17,20,33-35H2,1,3-7H3,(H2-,60,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1022.34 g/mol, XLogP of 11.90, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)-3-[4-(8-methyl-7-oxonon-8-enyl)phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 157079804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).