1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid

C43H51N2O16S5+ — CID 157088596

IUPAC1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESCC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C43H50N2O16S5/c1-28(46)11-6-5-7-21-44-35-19-17-32-34(26-31(65(56,57)58)27-37(32)66(59,60)61)40(35)42(2,3)38(44)12-8-13-39-43(4,20-9-23-62(47,48)49)41-33-25-30(64(53,54)55)16-14-29(33)15-18-36(41)45(39)22-10-24-63(50,51)52/h8,12-19,25-27H,5-7,9-11,20-24H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyMXSMZEDBPGUSSU-UHFFFAOYSA-O
MW1012.21 g/mol
LogP6.42
Rot. Bonds19

About 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid

1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 157088596) has the molecular formula C43H51N2O16S5+ and a molecular weight of 1012.21 g/mol. Its IUPAC name is 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

Compound Name1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid
PubChem CID157088596
Molecular FormulaC43H51N2O16S5+
Molecular Weight1012.21 g/mol
Exact Mass1011.18
IUPAC Name1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESCC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C43H50N2O16S5/c1-28(46)11-6-5-7-21-44-35-19-17-32-34(26-31(65(56,57)58)27-37(32)66(59,60)61)40(35)42(2,3)38(44)12-8-13-39-43(4,20-9-23-62(47,48)49)41-33-25-30(64(53,54)55)16-14-29(33)15-18-36(41)45(39)22-10-24-63(50,51)52/h8,12-19,25-27H,5-7,9-11,20-24H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
InChIKeyMXSMZEDBPGUSSU-UHFFFAOYSA-O
XLogP6.42
TPSA295.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.21
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid with MolForge

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Related Compounds

6-[2-[7-[3-(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123562166
3-[(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-8-sulfobenzo[e]indol-3-yl]propane-1-sulfonate
CID 171764910
6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 147304276
2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
CID 175629349
6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid
CID 123277068
6-[2-[7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123390436
6-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223999
2-[3-[5-amino-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 148914713
6-[2-[3-[3-(2-methoxyethyl)-8-(2-methoxyethylsulfamoyl)-1-methyl-6-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 123524058
6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
CID 123920163
(2E)-2-[(E)-3-[3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 89412485
6-[2-[(1E,3E,5E)-5-[3,6-bis(2-methoxyethyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 89412607

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
The IUPAC name of 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid (CID 157088596) is 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid.
What is the SMILES notation for 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
The canonical SMILES for 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid is CC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc4ccc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.
What is the InChIKey of 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
The InChIKey is MXSMZEDBPGUSSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H50N2O16S5/c1-28(46)11-6-5-7-21-44-35-19-17-32-34(26-31(65(56,57)58)27-37(32)66(59,60)61)40(35)42(2,3)38(44)12-8-13-39-43(4,20-9-23-62(47,48)49)41-33-25-30(64(53,54)55)16-14-29(33)15-18-36(41)45(39)22-10-24-63(50,51)52/h8,12-19,25-27H,5-7,9-11,20-24H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.
What are the key properties of 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1012.21 g/mol, XLogP of 6.42, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[3-[1-methyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-3-(6-oxoheptyl)benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 157088596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).