1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

C37H44ClN2O10S2- — CID 4520054

IUPAC1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(=CC(Cl)=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C37H45ClN2O10S2/c1-36(2)28-23-26(51(45,46)47)16-18-30(28)39(20-9-5-7-14-34(41)42)32(36)13-11-12-25(38)22-33-37(3,4)29-24-27(52(48,49)50)17-19-31(29)40(33)21-10-6-8-15-35(43)44/h11-13,16-19,22-24H,5-10,14-15,20-21H2,1-4H3,(H3-,41,42,43,44,45,46,47,48,49,50)/p-1
InChIKeyIIQSJSPQMBNVGE-UHFFFAOYSA-M
MW776.35 g/mol
LogP6.52
Rot. Bonds17

About 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate

1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 4520054) has the molecular formula C37H44ClN2O10S2- and a molecular weight of 776.35 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
PubChem CID4520054
Molecular FormulaC37H44ClN2O10S2-
Molecular Weight776.35 g/mol
Exact Mass775.21
IUPAC Name1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
SMILESCC1(C)C(=CC(Cl)=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C37H45ClN2O10S2/c1-36(2)28-23-26(51(45,46)47)16-18-30(28)39(20-9-5-7-14-34(41)42)32(36)13-11-12-25(38)22-33-37(3,4)29-24-27(52(48,49)50)17-19-31(29)40(33)21-10-6-8-15-35(43)44/h11-13,16-19,22-24H,5-10,14-15,20-21H2,1-4H3,(H3-,41,42,43,44,45,46,47,48,49,50)/p-1
InChIKeyIIQSJSPQMBNVGE-UHFFFAOYSA-M
XLogP6.52
TPSA195.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.35
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate 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

1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 123149162
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 160662109
sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 118987355
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
7-[[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]-2-[(E,3E)-3-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]penta-2,4-dienoyl]amino]heptanoic acid
CID 170338717
6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
CID 73226074
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422

Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate (CID 4520054) is 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is CC1(C)C(=CC(Cl)=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
The InChIKey is IIQSJSPQMBNVGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H45ClN2O10S2/c1-36(2)28-23-26(51(45,46)47)16-18-30(28)39(20-9-5-7-14-34(41)42)32(36)13-11-12-25(38)22-33-37(3,4)29-24-27(52(48,49)50)17-19-31(29)40(33)21-10-6-8-15-35(43)44/h11-13,16-19,22-24H,5-10,14-15,20-21H2,1-4H3,(H3-,41,42,43,44,45,46,47,48,49,50)/p-1.
What are the key properties of 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate?
1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 776.35 g/mol, XLogP of 6.52, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 4520054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).