3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate

C51H60N4O5S — CID 58649431

IUPAC3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
SMILESCCCCN1C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H60N4O5S/c1-7-9-29-54-42-25-21-36-15-10-12-17-40(36)46(42)50(3,4)44(54)27-23-38-19-20-39(48(38)52-31-33-53(34-32-52)49(56)60-8-2)24-28-45-51(5,6)47-41-18-13-11-16-37(41)22-26-43(47)55(45)30-14-35-61(57,58)59/h10-13,15-18,21-28H,7-9,14,19-20,29-35H2,1-6H3
InChIKeyMIUJBMCGUDELFZ-UHFFFAOYSA-N
MW841.13 g/mol
LogP9.96
Rot. Bonds10

About 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate

3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate (PubChem CID 58649431) has the molecular formula C51H60N4O5S and a molecular weight of 841.13 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
PubChem CID58649431
Molecular FormulaC51H60N4O5S
Molecular Weight841.13 g/mol
Exact Mass840.43
IUPAC Name3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
SMILESCCCCN1C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C51H60N4O5S/c1-7-9-29-54-42-25-21-36-15-10-12-17-40(36)46(42)50(3,4)44(54)27-23-38-19-20-39(48(38)52-31-33-53(34-32-52)49(56)60-8-2)24-28-45-51(5,6)47-41-18-13-11-16-37(41)22-26-43(47)55(45)30-14-35-61(57,58)59/h10-13,15-18,21-28H,7-9,14,19-20,29-35H2,1-6H3
InChIKeyMIUJBMCGUDELFZ-UHFFFAOYSA-N
XLogP9.96
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.13
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58151701
2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 59098562
3-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 59267103
2-[2-[3-[2-[1,1-dimethyl-3-(3-sulfobutyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-(1-ethoxyethenyl)piperazin-1-ium-1-ylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 72655777
5-[(2E)-2,5-bis[(2E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 137028744
azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 158495617
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
CID 2326833
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 140819806
4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58332459
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003
CID 136611321
CID 136611321

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate (CID 58649431) is 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate is CCCCN1C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?
The InChIKey is MIUJBMCGUDELFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N4O5S/c1-7-9-29-54-42-25-21-36-15-10-12-17-40(36)46(42)50(3,4)44(54)27-23-38-19-20-39(48(38)52-31-33-53(34-32-52)49(56)60-8-2)24-28-45-51(5,6)47-41-18-13-11-16-37(41)22-26-43(47)55(45)30-14-35-61(57,58)59/h10-13,15-18,21-28H,7-9,14,19-20,29-35H2,1-6H3.
What are the key properties of 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?
3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate has a molecular weight of 841.13 g/mol, XLogP of 9.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 58649431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).