11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid

C53H69N2O4+ — CID 53259770

IUPAC11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
SMILESCC1(C)C(/C=C/C=C2\N(CCCCCCCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCCCCCCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C53H68N2O4/c1-52(2)46(54(38-23-15-11-7-5-9-13-17-32-48(56)57)44-36-34-40-26-19-21-28-42(40)50(44)52)30-25-31-47-53(3,4)51-43-29-22-20-27-41(43)35-37-45(51)55(47)39-24-16-12-8-6-10-14-18-33-49(58)59/h19-22,25-31,34-37H,5-18,23-24,32-33,38-39H2,1-4H3,(H-,56,57,58,59)/p+1
InChIKeyHYRWGYHSHMZUNB-UHFFFAOYSA-O
MW798.14 g/mol
LogP13.80
Rot. Bonds24

About 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid

11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid (PubChem CID 53259770) has the molecular formula C53H69N2O4+ and a molecular weight of 798.14 g/mol. Its IUPAC name is 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid.

Molecular Properties

Compound Name11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
PubChem CID53259770
Molecular FormulaC53H69N2O4+
Molecular Weight798.14 g/mol
Exact Mass797.53
IUPAC Name11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid
SMILESCC1(C)C(/C=C/C=C2\N(CCCCCCCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCCCCCCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C53H68N2O4/c1-52(2)46(54(38-23-15-11-7-5-9-13-17-32-48(56)57)44-36-34-40-26-19-21-28-42(40)50(44)52)30-25-31-47-53(3,4)51-43-29-22-20-27-41(43)35-37-45(51)55(47)39-24-16-12-8-6-10-14-18-33-49(58)59/h19-22,25-31,34-37H,5-18,23-24,32-33,38-39H2,1-4H3,(H-,56,57,58,59)/p+1
InChIKeyHYRWGYHSHMZUNB-UHFFFAOYSA-O
XLogP13.80
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.14
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[2-[(E,3Z)-3-[3-(8-carboxyoctyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]decanoic acid
CID 54674346
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
6-[2-[(1E,3E,5E)-5-[3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 168787185
6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
CID 74408733
8-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfanylbutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]octan-3-one;methanol
CID 170959759
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398

Frequently Asked Questions

What is the IUPAC name of 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid?
The IUPAC name of 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid (CID 53259770) is 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid.
What is the SMILES notation for 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid?
The canonical SMILES for 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid is CC1(C)C(/C=C/C=C2\N(CCCCCCCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCCCCCCCC(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid?
The InChIKey is HYRWGYHSHMZUNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H68N2O4/c1-52(2)46(54(38-23-15-11-7-5-9-13-17-32-48(56)57)44-36-34-40-26-19-21-28-42(40)50(44)52)30-25-31-47-53(3,4)51-43-29-22-20-27-41(43)35-37-45(51)55(47)39-24-16-12-8-6-10-14-18-33-49(58)59/h19-22,25-31,34-37H,5-18,23-24,32-33,38-39H2,1-4H3,(H-,56,57,58,59)/p+1.
What are the key properties of 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid?
11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid has a molecular weight of 798.14 g/mol, XLogP of 13.80, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2Z)-2-[(E)-3-[3-(10-carboxydecyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]undecanoic acid is sourced from PubChem (CID 53259770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).