(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole

C45H51N4O4+ — CID 58160789

IUPAC(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole
SMILESCC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(Cc2ccccc2)(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C45H51N4O4/c1-32(2)24-26-46-40-22-20-36(48(50)51)28-38(40)44(5,6)42(46)18-13-19-43-45(30-34-14-9-7-10-15-34,31-35-16-11-8-12-17-35)39-29-37(49(52)53)21-23-41(39)47(43)27-25-33(3)4/h7-23,28-29,32-33H,24-27,30-31H2,1-6H3/q+1
InChIKeyPABLTKOCTAINBC-UHFFFAOYSA-N
MW711.93 g/mol
LogP10.65
Rot. Bonds14

About (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole

(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole (PubChem CID 58160789) has the molecular formula C45H51N4O4+ and a molecular weight of 711.93 g/mol. Its IUPAC name is (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole.

Molecular Properties

Compound Name(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole
PubChem CID58160789
Molecular FormulaC45H51N4O4+
Molecular Weight711.93 g/mol
Exact Mass711.39
IUPAC Name(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole
SMILESCC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(Cc2ccccc2)(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C45H51N4O4/c1-32(2)24-26-46-40-22-20-36(48(50)51)28-38(40)44(5,6)42(46)18-13-19-43-45(30-34-14-9-7-10-15-34,31-35-16-11-8-12-17-35)39-29-37(49(52)53)21-23-41(39)47(43)27-25-33(3)4/h7-23,28-29,32-33H,24-27,30-31H2,1-6H3/q+1
InChIKeyPABLTKOCTAINBC-UHFFFAOYSA-N
XLogP10.65
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.93
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'}

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Related Compounds

2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)indole perchlorate
CID 161154737
2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium
CID 162275101
(2E)-1-benzyl-5-[1-[(2E)-1-benzyl-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-5-yl]ethyl]-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59237591
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
CID 76785083
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771
(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 118731725
(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate
CID 159233020
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
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 58151702
2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-methylbutyl)-4,6-dinitroindole;(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-methylbutyl)-5-nitroindole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-methylbutyl)-5-(trifluoromethyl)indol-1-ium;2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium;(2E)-1,3,3-trimethyl-4-nitro-2-[(1,3,3-trimethyl-4-nitroindol-1-ium-2-yl)methylidene]indole
CID 158592935

Frequently Asked Questions

What is the IUPAC name of (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole?
The IUPAC name of (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole (CID 58160789) is (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole.
What is the SMILES notation for (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole?
The canonical SMILES for (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole is CC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)C)c3ccc([N+](=O)[O-])cc3C2(C)C)C(Cc2ccccc2)(Cc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole?
The InChIKey is PABLTKOCTAINBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N4O4/c1-32(2)24-26-46-40-22-20-36(48(50)51)28-38(40)44(5,6)42(46)18-13-19-43-45(30-34-14-9-7-10-15-34,31-35-16-11-8-12-17-35)39-29-37(49(52)53)21-23-41(39)47(43)27-25-33(3)4/h7-23,28-29,32-33H,24-27,30-31H2,1-6H3/q+1.
What are the key properties of (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole?
(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole has a molecular weight of 711.93 g/mol, XLogP of 10.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole is sourced from PubChem (CID 58160789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).