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

C37H45N4O6+ — CID 123487362

IUPAC4-[[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
SMILESCOC1=C(C=C2N(CCC(C)C)c3c([N+](=O)[O-])cccc3C2(C)C)C(=O)C1=CC1=[N+](CCC(C)C)c2c([N+](=O)[O-])cccc2C1(C)C
InChIInChI=1S/C37H45N4O6/c1-22(2)16-18-38-30(36(5,6)26-12-10-14-28(32(26)38)40(43)44)20-24-34(42)25(35(24)47-9)21-31-37(7,8)27-13-11-15-29(41(45)46)33(27)39(31)19-17-23(3)4/h10-15,20-23H,16-19H2,1-9H3/q+1
InChIKeyNZIKENXFXJUBQE-UHFFFAOYSA-N
MW641.79 g/mol
LogP8.06
Rot. Bonds11

About 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

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 (PubChem CID 123487362) has the molecular formula C37H45N4O6+ and a molecular weight of 641.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID123487362
Molecular FormulaC37H45N4O6+
Molecular Weight641.79 g/mol
Exact Mass641.33
IUPAC Name4-[[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
SMILESCOC1=C(C=C2N(CCC(C)C)c3c([N+](=O)[O-])cccc3C2(C)C)C(=O)C1=CC1=[N+](CCC(C)C)c2c([N+](=O)[O-])cccc2C1(C)C
InChIInChI=1S/C37H45N4O6/c1-22(2)16-18-38-30(36(5,6)26-12-10-14-28(32(26)38)40(43)44)20-24-34(42)25(35(24)47-9)21-31-37(7,8)27-13-11-15-29(41(45)46)33(27)39(31)19-17-23(3)4/h10-15,20-23H,16-19H2,1-9H3/q+1
InChIKeyNZIKENXFXJUBQE-UHFFFAOYSA-N
XLogP8.06
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=C(C=C2N(CCC(C)C)c3c([N+](=O)[O-])cccc3C2(C)C)C(=O)C1=CC1=[N+](CCC(C)C)c2c([N+](=O)[O-])cccc2C1(C)C.
What is the InChIKey of 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?
The InChIKey is NZIKENXFXJUBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N4O6/c1-22(2)16-18-38-30(36(5,6)26-12-10-14-28(32(26)38)40(43)44)20-24-34(42)25(35(24)47-9)21-31-37(7,8)27-13-11-15-29(41(45)46)33(27)39(31)19-17-23(3)4/h10-15,20-23H,16-19H2,1-9H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 641.79 g/mol, XLogP of 8.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123487362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).