2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid

C39H39ClN2O6S2 — CID 23382789

IUPAC2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid
SMILESCN1c2ccc3c(S(=O)(=O)O)cccc3c2C(C)(C)C1/C=C/C1=C(Cl)/C(=C/C=C2/Nc3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)CCC1
InChIInChI=1S/C39H39ClN2O6S2/c1-38(2)33(41-29-19-17-25-27(35(29)38)11-7-13-31(25)49(43,44)45)21-15-23-9-6-10-24(37(23)40)16-22-34-39(3,4)36-28-12-8-14-32(50(46,47)48)26(28)18-20-30(36)42(34)5/h7-8,11-22,34,41H,6,9-10H2,1-5H3,(H,43,44,45)(H,46,47,48)/b22-16+,23-15+,33-21+
InChIKeyAXGKHVPSXVQGPA-MRWHQITISA-N
MW731.34 g/mol
LogP9.03
Rot. Bonds5

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid (PubChem CID 23382789) has the molecular formula C39H39ClN2O6S2 and a molecular weight of 731.34 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid
PubChem CID23382789
Molecular FormulaC39H39ClN2O6S2
Molecular Weight731.34 g/mol
Exact Mass730.19
IUPAC Name2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid
SMILESCN1c2ccc3c(S(=O)(=O)O)cccc3c2C(C)(C)C1/C=C/C1=C(Cl)/C(=C/C=C2/Nc3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)CCC1
InChIInChI=1S/C39H39ClN2O6S2/c1-38(2)33(41-29-19-17-25-27(35(29)38)11-7-13-31(25)49(43,44)45)21-15-23-9-6-10-24(37(23)40)16-22-34-39(3,4)36-28-12-8-14-32(50(46,47)48)26(28)18-20-30(36)42(34)5/h7-8,11-22,34,41H,6,9-10H2,1-5H3,(H,43,44,45)(H,46,47,48)/b22-16+,23-15+,33-21+
InChIKeyAXGKHVPSXVQGPA-MRWHQITISA-N
XLogP9.03
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.34
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid?
The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid (CID 23382789) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid.
What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid?
The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid is CN1c2ccc3c(S(=O)(=O)O)cccc3c2C(C)(C)C1/C=C/C1=C(Cl)/C(=C/C=C2/Nc3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)CCC1.
What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid?
The InChIKey is AXGKHVPSXVQGPA-MRWHQITISA-N. The full InChI is InChI=1S/C39H39ClN2O6S2/c1-38(2)33(41-29-19-17-25-27(35(29)38)11-7-13-31(25)49(43,44)45)21-15-23-9-6-10-24(37(23)40)16-22-34-39(3,4)36-28-12-8-14-32(50(46,47)48)26(28)18-20-30(36)42(34)5/h7-8,11-22,34,41H,6,9-10H2,1-5H3,(H,43,44,45)(H,46,47,48)/b22-16+,23-15+,33-21+.
What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid?
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid has a molecular weight of 731.34 g/mol, XLogP of 9.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1,1-dimethyl-6-sulfo-3H-benzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-2H-benzo[e]indole-6-sulfonic acid is sourced from PubChem (CID 23382789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).