2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one

C141H144N10O9+4 — CID 161437278

IUPAC2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one
SMILESCC(=O)CC1(C)C(=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2-c2ccccc2)N(c2ccccc2)c2ccc([N+](=O)[O-])cc21.CC(C)CCN1C(=Cc2oc3c4ccccc4ccc3[n+]2CCC(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CCCN1C(=Cc2oc3c4ccccc4ccc3[n+]2CCC)C(C)(CC=C(C)C)c2c1ccc1ccccc21.CCCN1C(=Cc2oc3ccccc3[n+]2CCC)C(C)(Cc2ccccc2C)c2ccccc21
InChIInChI=1S/C42H45N2O.C36H39N2O.C32H25N4O6.C31H35N2O/c1-29(2)23-25-43-36-21-19-32-15-9-11-17-34(32)40(36)42(5,28-31-13-7-6-8-14-31)38(43)27-39-44(26-24-30(3)4)37-22-20-33-16-10-12-18-35(33)41(37)45-39;1-6-22-37-30-18-16-26-12-8-10-14-28(26)34(30)36(5,21-20-25(3)4)32(37)24-33-38(23-7-2)31-19-17-27-13-9-11-15-29(27)35(31)39-33;1-21(37)20-32(2)26-17-24(35(38)39)13-15-27(26)33(22-9-5-3-6-10-22)30(32)19-31-34(23-11-7-4-8-12-23)28-16-14-25(36(40)41)18-29(28)42-31;1-5-19-32-26-16-10-9-15-25(26)31(4,22-24-14-8-7-13-23(24)3)29(32)21-30-33(20-6-2)27-17-11-12-18-28(27)34-30/h6-22,27,29-30H,23-26,28H2,1-5H3;8-20,24H,6-7,21-23H2,1-5H3;3-19H,20H2,1-2H3;7-18,21H,5-6,19-20,22H2,1-4H3/q4*+1
InChIKeyVYURZUHQTRPPKS-UHFFFAOYSA-N
MW2122.76 g/mol
LogP33.97
Rot. Bonds30

About 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one

2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one (PubChem CID 161437278) has the molecular formula C141H144N10O9+4 and a molecular weight of 2122.76 g/mol. Its IUPAC name is 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one.

Molecular Properties

Compound Name2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one
PubChem CID161437278
Molecular FormulaC141H144N10O9+4
Molecular Weight2122.76 g/mol
Exact Mass2121.11
IUPAC Name2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one
SMILESCC(=O)CC1(C)C(=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2-c2ccccc2)N(c2ccccc2)c2ccc([N+](=O)[O-])cc21.CC(C)CCN1C(=Cc2oc3c4ccccc4ccc3[n+]2CCC(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CCCN1C(=Cc2oc3c4ccccc4ccc3[n+]2CCC)C(C)(CC=C(C)C)c2c1ccc1ccccc21.CCCN1C(=Cc2oc3ccccc3[n+]2CCC)C(C)(Cc2ccccc2C)c2ccccc21
InChIInChI=1S/C42H45N2O.C36H39N2O.C32H25N4O6.C31H35N2O/c1-29(2)23-25-43-36-21-19-32-15-9-11-17-34(32)40(36)42(5,28-31-13-7-6-8-14-31)38(43)27-39-44(26-24-30(3)4)37-22-20-33-16-10-12-18-35(33)41(37)45-39;1-6-22-37-30-18-16-26-12-8-10-14-28(26)34(30)36(5,21-20-25(3)4)32(37)24-33-38(23-7-2)31-19-17-27-13-9-11-15-29(27)35(31)39-33;1-21(37)20-32(2)26-17-24(35(38)39)13-15-27(26)33(22-9-5-3-6-10-22)30(32)19-31-34(23-11-7-4-8-12-23)28-16-14-25(36(40)41)18-29(28)42-31;1-5-19-32-26-16-10-9-15-25(26)31(4,22-24-14-8-7-13-23(24)3)29(32)21-30-33(20-6-2)27-17-11-12-18-28(27)34-30/h6-22,27,29-30H,23-26,28H2,1-5H3;8-20,24H,6-7,21-23H2,1-5H3;3-19H,20H2,1-2H3;7-18,21H,5-6,19-20,22H2,1-4H3/q4*+1
InChIKeyVYURZUHQTRPPKS-UHFFFAOYSA-N
XLogP33.97
TPSA184.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002122.76
LogP ≤ 533.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one?
The IUPAC name of 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one (CID 161437278) is 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one.
What is the SMILES notation for 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one?
The canonical SMILES for 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one is CC(=O)CC1(C)C(=Cc2oc3cc([N+](=O)[O-])ccc3[n+]2-c2ccccc2)N(c2ccccc2)c2ccc([N+](=O)[O-])cc21.CC(C)CCN1C(=Cc2oc3c4ccccc4ccc3[n+]2CCC(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CCCN1C(=Cc2oc3c4ccccc4ccc3[n+]2CCC)C(C)(CC=C(C)C)c2c1ccc1ccccc21.CCCN1C(=Cc2oc3ccccc3[n+]2CCC)C(C)(Cc2ccccc2C)c2ccccc21.
What is the InChIKey of 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one?
The InChIKey is VYURZUHQTRPPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N2O.C36H39N2O.C32H25N4O6.C31H35N2O/c1-29(2)23-25-43-36-21-19-32-15-9-11-17-34(32)40(36)42(5,28-31-13-7-6-8-14-31)38(43)27-39-44(26-24-30(3)4)37-22-20-33-16-10-12-18-35(33)41(37)45-39;1-6-22-37-30-18-16-26-12-8-10-14-28(26)34(30)36(5,21-20-25(3)4)32(37)24-33-38(23-7-2)31-19-17-27-13-9-11-15-29(27)35(31)39-33;1-21(37)20-32(2)26-17-24(35(38)39)13-15-27(26)33(22-9-5-3-6-10-22)30(32)19-31-34(23-11-7-4-8-12-23)28-16-14-25(36(40)41)18-29(28)42-31;1-5-19-32-26-16-10-9-15-25(26)31(4,22-24-14-8-7-13-23(24)3)29(32)21-30-33(20-6-2)27-17-11-12-18-28(27)34-30/h6-22,27,29-30H,23-26,28H2,1-5H3;8-20,24H,6-7,21-23H2,1-5H3;3-19H,20H2,1-2H3;7-18,21H,5-6,19-20,22H2,1-4H3/q4*+1.
What are the key properties of 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one?
2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one has a molecular weight of 2122.76 g/mol, XLogP of 33.97, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-1-methyl-3-(3-methylbutyl)benzo[e]indol-2-ylidene]methyl]-3-(3-methylbutyl)benzo[g][1,3]benzoxazol-3-ium;2-[[1-methyl-1-(3-methylbut-2-enyl)-3-propylbenzo[e]indol-2-ylidene]methyl]-3-propylbenzo[g][1,3]benzoxazol-3-ium;2-[[3-methyl-3-[(2-methylphenyl)methyl]-1-propylindol-2-ylidene]methyl]-3-propyl-1,3-benzoxazol-3-ium;1-[3-methyl-5-nitro-2-[(6-nitro-3-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-phenylindol-3-yl]propan-2-one is sourced from PubChem (CID 161437278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).