2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)

C140H141FeN9O6+4 — CID 162285358

IUPAC2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)
SMILESC1CCCC1.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2c1ccc1ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc3ccccc3c2)c2c1ccc1ccccc21.C[n+]1c(C=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)oc2ccccc21.Cc1ccccc1CC1(C)C(=Cc2oc3ccccc3[n+]2C)N(C)c2ccc3ccccc3c21.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C38H41N2O.C34H29N2O.C31H29N2O.C30H26N3O3.C5H10.2CH3.Fe/c1-38(27-29-17-4-3-5-18-29)35(26-36-39(2)32-21-10-11-22-34(32)41-36)40(25-13-12-16-28-14-6-7-15-28)33-24-23-30-19-8-9-20-31(30)37(33)38;1-34(22-23-16-17-24-10-4-5-12-26(24)20-23)31(21-32-36(3)28-14-8-9-15-30(28)37-32)35(2)29-19-18-25-11-6-7-13-27(25)33(29)34;1-21-11-5-6-13-23(21)20-31(2)28(19-29-33(4)25-15-9-10-16-27(25)34-29)32(3)26-18-17-22-12-7-8-14-24(22)30(26)31;1-30(19-20-12-15-22(16-13-20)33(34)35)27(18-28-32(3)24-10-6-7-11-26(24)36-28)31(2)25-17-14-21-8-4-5-9-23(21)29(25)30;1-2-4-5-3-1;;;/h3-5,8-11,17-24,26,28H,6-7,12-16,25,27H2,1-2H3;4-21H,22H2,1-3H3;5-19H,20H2,1-4H3;4-18H,19H2,1-3H3;1-5H2;2*1H3;/q4*+1;;2*-1;+2
InChIKeyVEAZUKJLSHTSCO-UHFFFAOYSA-N
MW2101.57 g/mol
LogP32.56
Rot. Bonds18

About 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)

2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+) (PubChem CID 162285358) has the molecular formula C140H141FeN9O6+4 and a molecular weight of 2101.57 g/mol. Its IUPAC name is 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+).

Molecular Properties

Compound Name2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)
PubChem CID162285358
Molecular FormulaC140H141FeN9O6+4
Molecular Weight2101.57 g/mol
Exact Mass2100.03
IUPAC Name2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)
SMILESC1CCCC1.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2c1ccc1ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc3ccccc3c2)c2c1ccc1ccccc21.C[n+]1c(C=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)oc2ccccc21.Cc1ccccc1CC1(C)C(=Cc2oc3ccccc3[n+]2C)N(C)c2ccc3ccccc3c21.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C38H41N2O.C34H29N2O.C31H29N2O.C30H26N3O3.C5H10.2CH3.Fe/c1-38(27-29-17-4-3-5-18-29)35(26-36-39(2)32-21-10-11-22-34(32)41-36)40(25-13-12-16-28-14-6-7-15-28)33-24-23-30-19-8-9-20-31(30)37(33)38;1-34(22-23-16-17-24-10-4-5-12-26(24)20-23)31(21-32-36(3)28-14-8-9-15-30(28)37-32)35(2)29-19-18-25-11-6-7-13-27(25)33(29)34;1-21-11-5-6-13-23(21)20-31(2)28(19-29-33(4)25-15-9-10-16-27(25)34-29)32(3)26-18-17-22-12-7-8-14-24(22)30(26)31;1-30(19-20-12-15-22(16-13-20)33(34)35)27(18-28-32(3)24-10-6-7-11-26(24)36-28)31(2)25-17-14-21-8-4-5-9-23(21)29(25)30;1-2-4-5-3-1;;;/h3-5,8-11,17-24,26,28H,6-7,12-16,25,27H2,1-2H3;4-21H,22H2,1-3H3;5-19H,20H2,1-4H3;4-18H,19H2,1-3H3;1-5H2;2*1H3;/q4*+1;;2*-1;+2
InChIKeyVEAZUKJLSHTSCO-UHFFFAOYSA-N
XLogP32.56
TPSA124.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002101.57
LogP ≤ 532.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)?
The IUPAC name of 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+) (CID 162285358) is 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+).
What is the SMILES notation for 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)?
The canonical SMILES for 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+) is C1CCCC1.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2c1ccc1ccccc21.CN1C(=Cc2oc3ccccc3[n+]2C)C(C)(Cc2ccc3ccccc3c2)c2c1ccc1ccccc21.C[n+]1c(C=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)oc2ccccc21.Cc1ccccc1CC1(C)C(=Cc2oc3ccccc3[n+]2C)N(C)c2ccc3ccccc3c21.[CH3-].[CH3-].[Fe+2].
What is the InChIKey of 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)?
The InChIKey is VEAZUKJLSHTSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N2O.C34H29N2O.C31H29N2O.C30H26N3O3.C5H10.2CH3.Fe/c1-38(27-29-17-4-3-5-18-29)35(26-36-39(2)32-21-10-11-22-34(32)41-36)40(25-13-12-16-28-14-6-7-15-28)33-24-23-30-19-8-9-20-31(30)37(33)38;1-34(22-23-16-17-24-10-4-5-12-26(24)20-23)31(21-32-36(3)28-14-8-9-15-30(28)37-32)35(2)29-19-18-25-11-6-7-13-27(25)33(29)34;1-21-11-5-6-13-23(21)20-31(2)28(19-29-33(4)25-15-9-10-16-27(25)34-29)32(3)26-18-17-22-12-7-8-14-24(22)30(26)31;1-30(19-20-12-15-22(16-13-20)33(34)35)27(18-28-32(3)24-10-6-7-11-26(24)36-28)31(2)25-17-14-21-8-4-5-9-23(21)29(25)30;1-2-4-5-3-1;;;/h3-5,8-11,17-24,26,28H,6-7,12-16,25,27H2,1-2H3;4-21H,22H2,1-3H3;5-19H,20H2,1-4H3;4-18H,19H2,1-3H3;1-5H2;2*1H3;/q4*+1;;2*-1;+2.
What are the key properties of 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+)?
2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+) has a molecular weight of 2101.57 g/mol, XLogP of 32.56, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-3-(4-cyclopentylbutyl)-1-methylbenzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;carbanide;cyclopentane;2-[[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;2-[[1,3-dimethyl-1-[(4-nitrophenyl)methyl]benzo[e]indol-2-ylidene]methyl]-3-methyl-1,3-benzoxazol-3-ium;iron(2+) is sourced from PubChem (CID 162285358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).