6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride

C40H50Cl2N2O5S — CID 155568092

IUPAC6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccccc21.[Cl-]
InChIInChI=1S/C40H49ClN2O5S.ClH/c1-39(2)31-17-7-9-19-33(31)42(26-11-5-6-21-37(44)45)35(39)24-22-29-15-14-16-30(38(29)41)23-25-36-40(3,4)32-18-8-10-20-34(32)43(36)27-12-13-28-49(46,47)48;/h7-10,17-20,22-25H,5-6,11-16,21,26-28H2,1-4H3,(H-,44,45,46,47,48);1H
InChIKeyLQZRJJJESUPLAR-UHFFFAOYSA-N
MW741.82 g/mol
LogP6.22
Rot. Bonds14

About 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride (PubChem CID 155568092) has the molecular formula C40H50Cl2N2O5S and a molecular weight of 741.82 g/mol. Its IUPAC name is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride.

Molecular Properties

Compound Name6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
PubChem CID155568092
Molecular FormulaC40H50Cl2N2O5S
Molecular Weight741.82 g/mol
Exact Mass740.28
IUPAC Name6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
SMILESCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccccc21.[Cl-]
InChIInChI=1S/C40H49ClN2O5S.ClH/c1-39(2)31-17-7-9-19-33(31)42(26-11-5-6-21-37(44)45)35(39)24-22-29-15-14-16-30(38(29)41)23-25-36-40(3,4)32-18-8-10-20-34(32)43(36)27-12-13-28-49(46,47)48;/h7-10,17-20,22-25H,5-6,11-16,21,26-28H2,1-4H3,(H-,44,45,46,47,48);1H
InChIKeyLQZRJJJESUPLAR-UHFFFAOYSA-N
XLogP6.22
TPSA97.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.82
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride?
The IUPAC name of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride (CID 155568092) is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride.
What is the SMILES notation for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride?
The canonical SMILES for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)O)c2ccccc21.[Cl-].
What is the InChIKey of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride?
The InChIKey is LQZRJJJESUPLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN2O5S.ClH/c1-39(2)31-17-7-9-19-33(31)42(26-11-5-6-21-37(44)45)35(39)24-22-29-15-14-16-30(38(29)41)23-25-36-40(3,4)32-18-8-10-20-34(32)43(36)27-12-13-28-49(46,47)48;/h7-10,17-20,22-25H,5-6,11-16,21,26-28H2,1-4H3,(H-,44,45,46,47,48);1H.
What are the key properties of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride?
6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride has a molecular weight of 741.82 g/mol, XLogP of 6.22, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride is sourced from PubChem (CID 155568092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).