2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione

C36H43N4O6+ — CID 123262059

IUPAC2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
SMILESCC(C)CCN1c2cccc([N+](=O)[O-])c2C(C)(C)C1C=c1c(=O)c(=CC2=[N+](CCC(C)C)c3cccc([N+](=O)[O-])c3C2(C)C)c1=O
InChIInChI=1S/C36H43N4O6/c1-21(2)15-17-37-25-11-9-13-27(39(43)44)31(25)35(5,6)29(37)19-23-33(41)24(34(23)42)20-30-36(7,8)32-26(38(30)18-16-22(3)4)12-10-14-28(32)40(45)46/h9-14,19-22,29H,15-18H2,1-8H3/q+1/b23-19-,24-20+
InChIKeyJADYAKKHHNKSBV-KDMDJZHMSA-N
MW627.76 g/mol
LogP4.99
Rot. Bonds10

About 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione

2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione (PubChem CID 123262059) has the molecular formula C36H43N4O6+ and a molecular weight of 627.76 g/mol. Its IUPAC name is 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
PubChem CID123262059
Molecular FormulaC36H43N4O6+
Molecular Weight627.76 g/mol
Exact Mass627.32
IUPAC Name2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
SMILESCC(C)CCN1c2cccc([N+](=O)[O-])c2C(C)(C)C1C=c1c(=O)c(=CC2=[N+](CCC(C)C)c3cccc([N+](=O)[O-])c3C2(C)C)c1=O
InChIInChI=1S/C36H43N4O6/c1-21(2)15-17-37-25-11-9-13-27(39(43)44)31(25)35(5,6)29(37)19-23-33(41)24(34(23)42)20-30-36(7,8)32-26(38(30)18-16-22(3)4)12-10-14-28(32)40(45)46/h9-14,19-22,29H,15-18H2,1-8H3/q+1/b23-19-,24-20+
InChIKeyJADYAKKHHNKSBV-KDMDJZHMSA-N
XLogP4.99
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3,3-dimethyl-1-(3-methylbutyl)-7-nitroindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(3-methylbutyl)-7-nitroindol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
CID 123487362
(4E)-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;2-[[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]methyl]-4-[[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-3-methoxycyclobut-2-en-1-one;3-methoxy-4-[(5-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(3,3,5-trimethyl-1-propylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 159662363
2,2,3-trimethyl-1-(3-methylbutyl)-4-nitro-3H-indole
CID 158056401
4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid
CID 123536237
4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 58693297
2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
CID 91275220
2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
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CID 58151702
2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 76689767
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
(4E)-2-[(E)-[3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140609787

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
The IUPAC name of 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione (CID 123262059) is 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione.
What is the SMILES notation for 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
The canonical SMILES for 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione is CC(C)CCN1c2cccc([N+](=O)[O-])c2C(C)(C)C1C=c1c(=O)c(=CC2=[N+](CCC(C)C)c3cccc([N+](=O)[O-])c3C2(C)C)c1=O.
What is the InChIKey of 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
The InChIKey is JADYAKKHHNKSBV-KDMDJZHMSA-N. The full InChI is InChI=1S/C36H43N4O6/c1-21(2)15-17-37-25-11-9-13-27(39(43)44)31(25)35(5,6)29(37)19-23-33(41)24(34(23)42)20-30-36(7,8)32-26(38(30)18-16-22(3)4)12-10-14-28(32)40(45)46/h9-14,19-22,29H,15-18H2,1-8H3/q+1/b23-19-,24-20+.
What are the key properties of 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione has a molecular weight of 627.76 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitroindol-1-ium-2-yl]methylidene]-4-[[3,3-dimethyl-1-(3-methylbutyl)-4-nitro-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 123262059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).