hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate

C54H56N2Na6O20S6 — CID 71544499

IUPAChexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate
SMILESCC1(C)/C(=C\C=C\C=C(\C=C\C2N(CCCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2cccc(CCCCC(=O)O)c2)N(CCCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C54H62N2O20S6.6Na/c1-53(2)48(55(26-9-11-28-77(59,60)61)44-23-21-40-42(51(44)53)31-38(79(65,66)67)33-46(40)81(71,72)73)18-7-6-16-36(37-17-13-15-35(30-37)14-5-8-19-50(57)58)20-25-49-54(3,4)52-43-32-39(80(68,69)70)34-47(82(74,75)76)41(43)22-24-45(52)56(49)27-10-12-29-78(62,63)64;;;;;;/h6-7,13,15-18,20-25,30-34,49H,5,8-12,14,19,26-29H2,1-4H3,(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b7-6+,25-20+,36-16-,48-18+;;;;;;
InChIKeyMHJCZGNQBXZVGI-VMXXFUFHSA-H
MW1383.38 g/mol
LogP-11.57
Rot. Bonds24

About hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate

hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate (PubChem CID 71544499) has the molecular formula C54H56N2Na6O20S6 and a molecular weight of 1383.38 g/mol. Its IUPAC name is hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

Compound Namehexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate
PubChem CID71544499
Molecular FormulaC54H56N2Na6O20S6
Molecular Weight1383.38 g/mol
Exact Mass1382.11
IUPAC Namehexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate
SMILESCC1(C)/C(=C\C=C\C=C(\C=C\C2N(CCCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2cccc(CCCCC(=O)O)c2)N(CCCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C54H62N2O20S6.6Na/c1-53(2)48(55(26-9-11-28-77(59,60)61)44-23-21-40-42(51(44)53)31-38(79(65,66)67)33-46(40)81(71,72)73)18-7-6-16-36(37-17-13-15-35(30-37)14-5-8-19-50(57)58)20-25-49-54(3,4)52-43-32-39(80(68,69)70)34-47(82(74,75)76)41(43)22-24-45(52)56(49)27-10-12-29-78(62,63)64;;;;;;/h6-7,13,15-18,20-25,30-34,49H,5,8-12,14,19,26-29H2,1-4H3,(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b7-6+,25-20+,36-16-,48-18+;;;;;;
InChIKeyMHJCZGNQBXZVGI-VMXXFUFHSA-H
XLogP-11.57
TPSA386.98 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.38
LogP ≤ 5-11.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate with MolForge

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Related Compounds

potassium 3-[2-[(1E,3Z,5Z)-3-bromo-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfo-2H-benzo[e]indol-3-yl]propane-1-sulfonate
CID 166070367
5-[3-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]phenyl]pentanoic acid
CID 86649208
tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate
CID 167996528
trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate
CID 58331108
2-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,3-trimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 172653099
(2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 157374474
3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
CID 138112815
2-[3-[3,8-bis(2-methoxyethyl)-1-methyl-6-sulfonato-1-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-6,8-disulfonate
CID 147694554
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-8-sulfo-3-(3-sulfopropyl)-2H-benzo[e]indol-2-yl]penta-2,4-dienylidene]-3-[13-(heptylamino)-6,13-dioxotridecyl]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 159885928
2-[5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonate
CID 74940750
(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
CID 140871005
pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)
CID 161181998

Frequently Asked Questions

What is the IUPAC name of hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate?
The IUPAC name of hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate (CID 71544499) is hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate.
What is the SMILES notation for hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate?
The canonical SMILES for hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate is CC1(C)/C(=C\C=C\C=C(\C=C\C2N(CCCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)c2cccc(CCCCC(=O)O)c2)N(CCCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate?
The InChIKey is MHJCZGNQBXZVGI-VMXXFUFHSA-H. The full InChI is InChI=1S/C54H62N2O20S6.6Na/c1-53(2)48(55(26-9-11-28-77(59,60)61)44-23-21-40-42(51(44)53)31-38(79(65,66)67)33-46(40)81(71,72)73)18-7-6-16-36(37-17-13-15-35(30-37)14-5-8-19-50(57)58)20-25-49-54(3,4)52-43-32-39(80(68,69)70)34-47(82(74,75)76)41(43)22-24-45(52)56(49)27-10-12-29-78(62,63)64;;;;;;/h6-7,13,15-18,20-25,30-34,49H,5,8-12,14,19,26-29H2,1-4H3,(H,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b7-6+,25-20+,36-16-,48-18+;;;;;;.
What are the key properties of hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate?
hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1383.38 g/mol, XLogP of -11.57, 24 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;(2E)-2-[(2E,4Z,6E)-5-[3-(4-carboxybutyl)phenyl]-7-[1,1-dimethyl-6,8-disulfonato-3-(4-sulfonatobutyl)-2H-benzo[e]indol-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 71544499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).