(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid

C63H73N8O16S4+ — CID 87066397

IUPAC(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid
SMILESCCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21
InChIInChI=1S/C63H72N8O16S4/c1-8-11-15-27-71-52-38-53(91(85,86)87)46-33-40(43-36-47(58(72)64-9-2)68-48(37-43)59(73)65-10-3)20-23-45(46)57(52)63(6,7)55(71)18-14-12-13-17-54-62(4,5)56-44-22-19-39(32-41(44)21-24-51(56)70(54)28-16-29-88(76,77)78)42-34-49(60(74)66-25-30-89(79,80)81)69-50(35-42)61(75)67-26-31-90(82,83)84/h12-14,17-24,32-38H,8-11,15-16,25-31H2,1-7H3,(H7-,64,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1
InChIKeyCCZZRWHWZFVUFP-UHFFFAOYSA-O
MW1326.58 g/mol
LogP7.74
Rot. Bonds26

About (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid

(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid (PubChem CID 87066397) has the molecular formula C63H73N8O16S4+ and a molecular weight of 1326.58 g/mol. Its IUPAC name is (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid
PubChem CID87066397
Molecular FormulaC63H73N8O16S4+
Molecular Weight1326.58 g/mol
Exact Mass1325.40
IUPAC Name(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid
SMILESCCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21
InChIInChI=1S/C63H72N8O16S4/c1-8-11-15-27-71-52-38-53(91(85,86)87)46-33-40(43-36-47(58(72)64-9-2)68-48(37-43)59(73)65-10-3)20-23-45(46)57(52)63(6,7)55(71)18-14-12-13-17-54-62(4,5)56-44-22-19-39(32-41(44)21-24-51(56)70(54)28-16-29-88(76,77)78)42-34-49(60(74)66-25-30-89(79,80)81)69-50(35-42)61(75)67-26-31-90(82,83)84/h12-14,17-24,32-38H,8-11,15-16,25-31H2,1-7H3,(H7-,64,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1
InChIKeyCCZZRWHWZFVUFP-UHFFFAOYSA-O
XLogP7.74
TPSA365.91 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001326.58
LogP ≤ 57.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?
The IUPAC name of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid (CID 87066397) is (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid.
What is the SMILES notation for (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?
The canonical SMILES for (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid is CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4cc(-c5cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)ccc4c3C2(C)C)C(C)(C)c2c1cc(S(=O)(=O)O)c1cc(-c3cc(C(=O)NCC)nc(C(=O)NCC)c3)ccc21.
What is the InChIKey of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?
The InChIKey is CCZZRWHWZFVUFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H72N8O16S4/c1-8-11-15-27-71-52-38-53(91(85,86)87)46-33-40(43-36-47(58(72)64-9-2)68-48(37-43)59(73)65-10-3)20-23-45(46)57(52)63(6,7)55(71)18-14-12-13-17-54-62(4,5)56-44-22-19-39(32-41(44)21-24-51(56)70(54)28-16-29-88(76,77)78)42-34-49(60(74)66-25-30-89(79,80)81)69-50(35-42)61(75)67-26-31-90(82,83)84/h12-14,17-24,32-38H,8-11,15-16,25-31H2,1-7H3,(H7-,64,65,66,67,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1.
What are the key properties of (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid?
(2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid has a molecular weight of 1326.58 g/mol, XLogP of 7.74, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(2E,4E)-5-[7-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-pentylbenzo[e]indole-5-sulfonic acid is sourced from PubChem (CID 87066397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).