sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate

C41H44N2NaO6S2+ — CID 59863355

IUPACsodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate
SMILESCC1(C)C(C=CC=C/C=C2/C(C)(C)c3c(ccc4ccccc34)[N+]23CCCC3S(=O)(=O)[O-])=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIInChI=1S/C41H44N2O6S2.Na/c1-40(2)35(42(26-12-13-28-50(44,45)46)33-24-22-29-15-8-10-17-31(29)38(33)40)19-6-5-7-20-36-41(3,4)39-32-18-11-9-16-30(32)23-25-34(39)43(36)27-14-21-37(43)51(47,48)49;/h5-11,15-20,22-25,37H,12-14,21,26-28H2,1-4H3;/q;+1/b7-5?,19-6?,36-20-;
InChIKeyCSPVDDPVJQOTTD-ADTRDERXSA-N
MW747.93 g/mol
LogP4.66
Rot. Bonds9

About sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate

sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate (PubChem CID 59863355) has the molecular formula C41H44N2NaO6S2+ and a molecular weight of 747.93 g/mol. Its IUPAC name is sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate.

Molecular Properties

Compound Namesodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate
PubChem CID59863355
Molecular FormulaC41H44N2NaO6S2+
Molecular Weight747.93 g/mol
Exact Mass747.25
IUPAC Namesodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate
SMILESCC1(C)C(C=CC=C/C=C2/C(C)(C)c3c(ccc4ccccc34)[N+]23CCCC3S(=O)(=O)[O-])=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIInChI=1S/C41H44N2O6S2.Na/c1-40(2)35(42(26-12-13-28-50(44,45)46)33-24-22-29-15-8-10-17-31(29)38(33)40)19-6-5-7-20-36-41(3,4)39-32-18-11-9-16-30(32)23-25-34(39)43(36)27-14-21-37(43)51(47,48)49;/h5-11,15-20,22-25,37H,12-14,21,26-28H2,1-4H3;/q;+1/b7-5?,19-6?,36-20-;
InChIKeyCSPVDDPVJQOTTD-ADTRDERXSA-N
XLogP4.66
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.93
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate with MolForge

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Related Compounds

4-[2-[(1E,3E,5E,7E)-7-(1',1'-dimethyl-2-sulfospiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2'-ylidene)hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 18341669
(2'E)-2'-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate;triethylazanium
CID 158844798
sodium 4-[2-[(2E)-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
CID 169410069
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376
CID 166600377
CID 166600377
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
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
4-[2-[3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 161465398
4-[2-[(1E,3E,5E,7E)-7-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 159348927
(2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate
CID 59045330
4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 155891150

Frequently Asked Questions

What is the IUPAC name of sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate?
The IUPAC name of sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate (CID 59863355) is sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate.
What is the SMILES notation for sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate?
The canonical SMILES for sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate is CC1(C)C(C=CC=C/C=C2/C(C)(C)c3c(ccc4ccccc34)[N+]23CCCC3S(=O)(=O)[O-])=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+].
What is the InChIKey of sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate?
The InChIKey is CSPVDDPVJQOTTD-ADTRDERXSA-N. The full InChI is InChI=1S/C41H44N2O6S2.Na/c1-40(2)35(42(26-12-13-28-50(44,45)46)33-24-22-29-15-8-10-17-31(29)38(33)40)19-6-5-7-20-36-41(3,4)39-32-18-11-9-16-30(32)23-25-34(39)43(36)27-14-21-37(43)51(47,48)49;/h5-11,15-20,22-25,37H,12-14,21,26-28H2,1-4H3;/q;+1/b7-5?,19-6?,36-20-;.
What are the key properties of sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate?
sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate has a molecular weight of 747.93 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2'Z)-2'-[5-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1',1'-dimethylspiro[azolidin-1-ium-1,3'-benzo[e]indol-3-ium]-2-sulfonate is sourced from PubChem (CID 59863355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).