2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid

C38H44N4O6S+2 — CID 58961565

IUPAC2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESC=[N+]1/C(=C\C(=C\C2=[N+](CCCCCC(=O)NN)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccc(C(=O)OC)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C38H42N4O6S/c1-37(2)29-12-9-10-13-31(29)41(5)33(37)22-27(25-15-17-26(18-16-25)36(44)48-6)23-34-38(3,4)30-24-28(49(45,46)47)19-20-32(30)42(34)21-11-7-8-14-35(43)40-39/h9-10,12-13,15-20,22-24,39H,5,7-8,11,14,21H2,1-4,6H3,(H-,44,45,46,47)/p+2/b33-22-
InChIKeyGUDIYNJKJSTQOK-NVMPUMLXSA-P
MW684.86 g/mol
LogP5.95
Rot. Bonds11

About 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid

2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 58961565) has the molecular formula C38H44N4O6S+2 and a molecular weight of 684.86 g/mol. Its IUPAC name is 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid
PubChem CID58961565
Molecular FormulaC38H44N4O6S+2
Molecular Weight684.86 g/mol
Exact Mass684.30
IUPAC Name2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESC=[N+]1/C(=C\C(=C\C2=[N+](CCCCCC(=O)NN)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccc(C(=O)OC)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C38H42N4O6S/c1-37(2)29-12-9-10-13-31(29)41(5)33(37)22-27(25-15-17-26(18-16-25)36(44)48-6)23-34-38(3,4)30-24-28(49(45,46)47)19-20-32(30)42(34)21-11-7-8-14-35(43)40-39/h9-10,12-13,15-20,22-24,39H,5,7-8,11,14,21H2,1-4,6H3,(H-,44,45,46,47)/p+2/b33-22-
InChIKeyGUDIYNJKJSTQOK-NVMPUMLXSA-P
XLogP5.95
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid?
The IUPAC name of 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 58961565) is 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid.
What is the SMILES notation for 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid?
The canonical SMILES for 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid is C=[N+]1/C(=C\C(=C\C2=[N+](CCCCCC(=O)NN)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccc(C(=O)OC)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid?
The InChIKey is GUDIYNJKJSTQOK-NVMPUMLXSA-P. The full InChI is InChI=1S/C38H42N4O6S/c1-37(2)29-12-9-10-13-31(29)41(5)33(37)22-27(25-15-17-26(18-16-25)36(44)48-6)23-34-38(3,4)30-24-28(49(45,46)47)19-20-32(30)42(34)21-11-7-8-14-35(43)40-39/h9-10,12-13,15-20,22-24,39H,5,7-8,11,14,21H2,1-4,6H3,(H-,44,45,46,47)/p+2/b33-22-.
What are the key properties of 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid?
2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 684.86 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,3Z)-3-(3,3-dimethyl-1-methylideneindol-1-ium-2-ylidene)-2-(4-methoxycarbonylphenyl)prop-1-enyl]-1-(6-hydrazinyl-6-oxohexyl)-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 58961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).