4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid

C44H52N2O6S2 — CID 89333062

IUPAC4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
SMILESC=C(/C=C/C=C/C=C/C=C1/N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(NCCCCS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C44H52N2O6S2/c1-33(43(2,3)41-36-22-13-11-20-34(36)25-27-38(41)45-29-15-17-31-53(47,48)49)19-9-7-6-8-10-24-40-44(4,5)42-37-23-14-12-21-35(37)26-28-39(42)46(40)30-16-18-32-54(50,51)52/h6-14,19-28,45H,1,15-18,29-32H2,2-5H3,(H,47,48,49)(H,50,51,52)/b7-6+,10-8+,19-9+,40-24+
InChIKeyQBTXASMFLRASMI-GODHGXBNSA-N
MW769.04 g/mol
LogP9.93
Rot. Bonds17

About 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid

4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid (PubChem CID 89333062) has the molecular formula C44H52N2O6S2 and a molecular weight of 769.04 g/mol. Its IUPAC name is 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
PubChem CID89333062
Molecular FormulaC44H52N2O6S2
Molecular Weight769.04 g/mol
Exact Mass768.33
IUPAC Name4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
SMILESC=C(/C=C/C=C/C=C/C=C1/N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(NCCCCS(=O)(=O)O)ccc2ccccc12
InChIInChI=1S/C44H52N2O6S2/c1-33(43(2,3)41-36-22-13-11-20-34(36)25-27-38(41)45-29-15-17-31-53(47,48)49)19-9-7-6-8-10-24-40-44(4,5)42-37-23-14-12-21-35(37)26-28-39(42)46(40)30-16-18-32-54(50,51)52/h6-14,19-28,45H,1,15-18,29-32H2,2-5H3,(H,47,48,49)(H,50,51,52)/b7-6+,10-8+,19-9+,40-24+
InChIKeyQBTXASMFLRASMI-GODHGXBNSA-N
XLogP9.93
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.04
LogP ≤ 59.93
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid with MolForge

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Related Compounds

3-[[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145242614
(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 122536701
(2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
CID 170393691
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate
CID 174186307
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
3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145337998
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
The IUPAC name of 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid (CID 89333062) is 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid is C=C(/C=C/C=C/C=C/C=C1/N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(NCCCCS(=O)(=O)O)ccc2ccccc12.
What is the InChIKey of 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
The InChIKey is QBTXASMFLRASMI-GODHGXBNSA-N. The full InChI is InChI=1S/C44H52N2O6S2/c1-33(43(2,3)41-36-22-13-11-20-34(36)25-27-38(41)45-29-15-17-31-53(47,48)49)19-9-7-6-8-10-24-40-44(4,5)42-37-23-14-12-21-35(37)26-28-39(42)46(40)30-16-18-32-54(50,51)52/h6-14,19-28,45H,1,15-18,29-32H2,2-5H3,(H,47,48,49)(H,50,51,52)/b7-6+,10-8+,19-9+,40-24+.
What are the key properties of 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid?
4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid has a molecular weight of 769.04 g/mol, XLogP of 9.93, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid is sourced from PubChem (CID 89333062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).