6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid

C43H56ClN3O4+2 — CID 153278712

IUPAC6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)C[N+](C)(C)C2)=[N+](CCCCCC(=O)O)c2ccccc21
InChIInChI=1S/C43H54ClN3O4/c1-42(2)33-17-11-13-19-35(33)45(27-15-7-9-21-39(48)49)37(42)25-23-31-29-47(5,6)30-32(41(31)44)24-26-38-43(3,4)34-18-12-14-20-36(34)46(38)28-16-8-10-22-40(50)51/h11-14,17-20,23-26H,7-10,15-16,21-22,27-30H2,1-6H3/p+2
InChIKeyXGNKJIVFMAQVMA-UHFFFAOYSA-P
MW714.39 g/mol
LogP9.10
Rot. Bonds15

About 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid (PubChem CID 153278712) has the molecular formula C43H56ClN3O4+2 and a molecular weight of 714.39 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
PubChem CID153278712
Molecular FormulaC43H56ClN3O4+2
Molecular Weight714.39 g/mol
Exact Mass713.39
IUPAC Name6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)C[N+](C)(C)C2)=[N+](CCCCCC(=O)O)c2ccccc21
InChIInChI=1S/C43H54ClN3O4/c1-42(2)33-17-11-13-19-35(33)45(27-15-7-9-21-39(48)49)37(42)25-23-31-29-47(5,6)30-32(41(31)44)24-26-38-43(3,4)34-18-12-14-20-36(34)46(38)28-16-8-10-22-40(50)51/h11-14,17-20,23-26H,7-10,15-16,21-22,27-30H2,1-6H3/p+2
InChIKeyXGNKJIVFMAQVMA-UHFFFAOYSA-P
XLogP9.10
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.39
LogP ≤ 59.10
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid (CID 153278712) is 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)C[N+](C)(C)C2)=[N+](CCCCCC(=O)O)c2ccccc21.
What is the InChIKey of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
The InChIKey is XGNKJIVFMAQVMA-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H54ClN3O4/c1-42(2)33-17-11-13-19-35(33)45(27-15-7-9-21-39(48)49)37(42)25-23-31-29-47(5,6)30-32(41(31)44)24-26-38-43(3,4)34-18-12-14-20-36(34)46(38)28-16-8-10-22-40(50)51/h11-14,17-20,23-26H,7-10,15-16,21-22,27-30H2,1-6H3/p+2.
What are the key properties of 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid has a molecular weight of 714.39 g/mol, XLogP of 9.10, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E)-2-[5-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 153278712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).