(2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid

C51H57N2O4+ — CID 22886416

IUPAC(2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid
SMILESCCCCN1/C(=C2/C=C(/C=C3/C=C(C4=[N+](CCCC)c5ccc6c(C(=O)O)cccc6c5C4(C)C)CCC3)CCC2)C(C)(C)c2c1ccc1c(C(=O)O)cccc21
InChIInChI=1S/C51H56N2O4/c1-7-9-27-52-42-25-23-36-38(19-13-21-40(36)48(54)55)44(42)50(3,4)46(52)34-17-11-15-32(30-34)29-33-16-12-18-35(31-33)47-51(5,6)45-39-20-14-22-41(49(56)57)37(39)24-26-43(45)53(47)28-10-8-2/h13-14,19-26,29-31H,7-12,15-18,27-28H2,1-6H3,(H-,54,55,56,57)/p+1
InChIKeyWQDNRTBQUQRQMA-UHFFFAOYSA-O
MW762.03 g/mol
LogP12.56
Rot. Bonds10

About (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid

(2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid (PubChem CID 22886416) has the molecular formula C51H57N2O4+ and a molecular weight of 762.03 g/mol. Its IUPAC name is (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid.

Molecular Properties

Compound Name(2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid
PubChem CID22886416
Molecular FormulaC51H57N2O4+
Molecular Weight762.03 g/mol
Exact Mass761.43
IUPAC Name(2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid
SMILESCCCCN1/C(=C2/C=C(/C=C3/C=C(C4=[N+](CCCC)c5ccc6c(C(=O)O)cccc6c5C4(C)C)CCC3)CCC2)C(C)(C)c2c1ccc1c(C(=O)O)cccc21
InChIInChI=1S/C51H56N2O4/c1-7-9-27-52-42-25-23-36-38(19-13-21-40(36)48(54)55)44(42)50(3,4)46(52)34-17-11-15-32(30-34)29-33-16-12-18-35(31-33)47-51(5,6)45-39-20-14-22-41(49(56)57)37(39)24-26-43(45)53(47)28-10-8-2/h13-14,19-26,29-31H,7-12,15-18,27-28H2,1-6H3,(H-,54,55,56,57)/p+1
InChIKeyWQDNRTBQUQRQMA-UHFFFAOYSA-O
XLogP12.56
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.03
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid?
The IUPAC name of (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid (CID 22886416) is (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid.
What is the SMILES notation for (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid?
The canonical SMILES for (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid is CCCCN1/C(=C2/C=C(/C=C3/C=C(C4=[N+](CCCC)c5ccc6c(C(=O)O)cccc6c5C4(C)C)CCC3)CCC2)C(C)(C)c2c1ccc1c(C(=O)O)cccc21.
What is the InChIKey of (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid?
The InChIKey is WQDNRTBQUQRQMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H56N2O4/c1-7-9-27-52-42-25-23-36-38(19-13-21-40(36)48(54)55)44(42)50(3,4)46(52)34-17-11-15-32(30-34)29-33-16-12-18-35(31-33)47-51(5,6)45-39-20-14-22-41(49(56)57)37(39)24-26-43(45)53(47)28-10-8-2/h13-14,19-26,29-31H,7-12,15-18,27-28H2,1-6H3,(H-,54,55,56,57)/p+1.
What are the key properties of (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid?
(2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid has a molecular weight of 762.03 g/mol, XLogP of 12.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butyl-2-[3-[(E)-[3-(3-butyl-6-carboxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)cyclohex-2-en-1-ylidene]methyl]cyclohex-2-en-1-ylidene]-1,1-dimethylbenzo[e]indole-6-carboxylic acid is sourced from PubChem (CID 22886416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).