disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate

C193H184ClN13Na2O18S4 — CID 158175294

IUPACdisodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate
SMILESC=CC(=C)N(CC)c1ccc(C(=C2C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)/C(C)=C/C)cc2)cc1.CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.CO.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O.O.[Cl-].[Na+].[Na+]
InChIInChI=1S/2C44H40N3.C40H42N3.2C32H30N2O8S2.CH4O.ClH.2Na.H2O/c2*1-4-46(36-19-11-7-12-20-36)38-29-25-33(26-30-38)42(34-27-31-39(32-28-34)47(5-2)37-21-13-8-14-22-37)43-40-23-15-16-24-41(40)45(3)44(43)35-17-9-6-10-18-35;1-8-29(5)42(10-3)34-25-21-31(22-26-34)38(32-23-27-35(28-24-32)43(11-4)30(6)9-2)39-36-19-15-16-20-37(36)41(7)40(39)33-17-13-12-14-18-33;2*1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;1-2;;;;/h2*6-32H,4-5H2,1-3H3;8-9,12-28H,1,5,10-11H2,2-4,6-7H3;2*7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);2H,1H3;1H;;;1H2/q3*+1;;;;;2*+1;/p-5/b;;30-9+;;;;;;;
InChIKeyARQCQAHLSOVXHR-SOLJKYHKSA-I
MW3183.37 g/mol
LogP32.18
Rot. Bonds38

About disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate

disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate (PubChem CID 158175294) has the molecular formula C193H184ClN13Na2O18S4 and a molecular weight of 3183.37 g/mol. Its IUPAC name is disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate.

Molecular Properties

Compound Namedisodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate
PubChem CID158175294
Molecular FormulaC193H184ClN13Na2O18S4
Molecular Weight3183.37 g/mol
Exact Mass3180.22
IUPAC Namedisodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate
SMILESC=CC(=C)N(CC)c1ccc(C(=C2C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)/C(C)=C/C)cc2)cc1.CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.CO.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O.O.[Cl-].[Na+].[Na+]
InChIInChI=1S/2C44H40N3.C40H42N3.2C32H30N2O8S2.CH4O.ClH.2Na.H2O/c2*1-4-46(36-19-11-7-12-20-36)38-29-25-33(26-30-38)42(34-27-31-39(32-28-34)47(5-2)37-21-13-8-14-22-37)43-40-23-15-16-24-41(40)45(3)44(43)35-17-9-6-10-18-35;1-8-29(5)42(10-3)34-25-21-31(22-26-34)38(32-23-27-35(28-24-32)43(11-4)30(6)9-2)39-36-19-15-16-20-37(36)41(7)40(39)33-17-13-12-14-18-33;2*1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;1-2;;;;/h2*6-32H,4-5H2,1-3H3;8-9,12-28H,1,5,10-11H2,2-4,6-7H3;2*7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);2H,1H3;1H;;;1H2/q3*+1;;;;;2*+1;/p-5/b;;30-9+;;;;;;;
InChIKeyARQCQAHLSOVXHR-SOLJKYHKSA-I
XLogP32.18
TPSA428.78 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003183.37
LogP ≤ 532.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate?
The IUPAC name of disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate (CID 158175294) is disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate.
What is the SMILES notation for disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate?
The canonical SMILES for disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate is C=CC(=C)N(CC)c1ccc(C(=C2C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)/C(C)=C/C)cc2)cc1.CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2c(-c3ccccc3)n(C)c3ccccc23)cc1.CO.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O.O.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate?
The InChIKey is ARQCQAHLSOVXHR-SOLJKYHKSA-I. The full InChI is InChI=1S/2C44H40N3.C40H42N3.2C32H30N2O8S2.CH4O.ClH.2Na.H2O/c2*1-4-46(36-19-11-7-12-20-36)38-29-25-33(26-30-38)42(34-27-31-39(32-28-34)47(5-2)37-21-13-8-14-22-37)43-40-23-15-16-24-41(40)45(3)44(43)35-17-9-6-10-18-35;1-8-29(5)42(10-3)34-25-21-31(22-26-34)38(32-23-27-35(28-24-32)43(11-4)30(6)9-2)39-36-19-15-16-20-37(36)41(7)40(39)33-17-13-12-14-18-33;2*1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;1-2;;;;/h2*6-32H,4-5H2,1-3H3;8-9,12-28H,1,5,10-11H2,2-4,6-7H3;2*7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);2H,1H3;1H;;;1H2/q3*+1;;;;;2*+1;/p-5/b;;30-9+;;;;;;;.
What are the key properties of disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate?
disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate has a molecular weight of 3183.37 g/mol, XLogP of 32.18, 38 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate is sourced from PubChem (CID 158175294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).