2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate

C46H48N4O13S3 — CID 174065135

IUPAC2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate
SMILESCCNC(=O)C1(C(=O)NCCCCCC(=O)O)CC(=CC=c2c3cccc4c(S(=O)(=O)[O-])ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)C1
InChIInChI=1S/C46H48N4O13S3/c1-4-47-44(53)46(45(54)48-23-9-7-8-16-40(51)52)26-28(17-19-34-30-12-10-14-32-37(64(55,56)57)22-21-36(41(30)32)49(34)5-2)24-29(27-46)18-20-35-31-13-11-15-33-38(65(58,59)60)25-39(66(61,62)63)43(42(31)33)50(35)6-3/h10-15,17-22,24-25H,4-9,16,23,26-27H2,1-3H3,(H5-,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63)
InChIKeyYHOYPYQVDHLNTE-UHFFFAOYSA-N
MW961.11 g/mol
LogP5.12
Rot. Bonds17

About 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate

2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate (PubChem CID 174065135) has the molecular formula C46H48N4O13S3 and a molecular weight of 961.11 g/mol. Its IUPAC name is 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate.

Molecular Properties

Compound Name2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate
PubChem CID174065135
Molecular FormulaC46H48N4O13S3
Molecular Weight961.11 g/mol
Exact Mass960.24
IUPAC Name2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate
SMILESCCNC(=O)C1(C(=O)NCCCCCC(=O)O)CC(=CC=c2c3cccc4c(S(=O)(=O)[O-])ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)C1
InChIInChI=1S/C46H48N4O13S3/c1-4-47-44(53)46(45(54)48-23-9-7-8-16-40(51)52)26-28(17-19-34-30-12-10-14-32-37(64(55,56)57)22-21-36(41(30)32)49(34)5-2)24-29(27-46)18-20-35-31-13-11-15-33-38(65(58,59)60)25-39(66(61,62)63)43(42(31)33)50(35)6-3/h10-15,17-22,24-25H,4-9,16,23,26-27H2,1-3H3,(H5-,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63)
InChIKeyYHOYPYQVDHLNTE-UHFFFAOYSA-N
XLogP5.12
TPSA269.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.11
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate?
The IUPAC name of 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate (CID 174065135) is 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate.
What is the SMILES notation for 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate?
The canonical SMILES for 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate is CCNC(=O)C1(C(=O)NCCCCCC(=O)O)CC(=CC=c2c3cccc4c(S(=O)(=O)[O-])ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)C1.
What is the InChIKey of 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate?
The InChIKey is YHOYPYQVDHLNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O13S3/c1-4-47-44(53)46(45(54)48-23-9-7-8-16-40(51)52)26-28(17-19-34-30-12-10-14-32-37(64(55,56)57)22-21-36(41(30)32)49(34)5-2)24-29(27-46)18-20-35-31-13-11-15-33-38(65(58,59)60)25-39(66(61,62)63)43(42(31)33)50(35)6-3/h10-15,17-22,24-25H,4-9,16,23,26-27H2,1-3H3,(H5-,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63).
What are the key properties of 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate?
2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate has a molecular weight of 961.11 g/mol, XLogP of 5.12, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate is sourced from PubChem (CID 174065135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).