(2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole

C37H53N2+ — CID 23639078

IUPAC(2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole
SMILESCC(C)CC1(CC(C)C)C(/C=C/C=C2\N(C)c3ccccc3C2(CC(C)C)CC(C)C)=[N+](C)c2ccccc21
InChIInChI=1S/C37H53N2/c1-26(2)22-36(23-27(3)4)30-16-11-13-18-32(30)38(9)34(36)20-15-21-35-37(24-28(5)6,25-29(7)8)31-17-12-14-19-33(31)39(35)10/h11-21,26-29H,22-25H2,1-10H3/q+1
InChIKeyZLAAMNIQMOXRJS-UHFFFAOYSA-N
MW525.85 g/mol
LogP9.67
Rot. Bonds10

About (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole

(2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole (PubChem CID 23639078) has the molecular formula C37H53N2+ and a molecular weight of 525.85 g/mol. Its IUPAC name is (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole.

Molecular Properties

Compound Name(2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole
PubChem CID23639078
Molecular FormulaC37H53N2+
Molecular Weight525.85 g/mol
Exact Mass525.42
IUPAC Name(2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole
SMILESCC(C)CC1(CC(C)C)C(/C=C/C=C2\N(C)c3ccccc3C2(CC(C)C)CC(C)C)=[N+](C)c2ccccc21
InChIInChI=1S/C37H53N2/c1-26(2)22-36(23-27(3)4)30-16-11-13-18-32(30)38(9)34(36)20-15-21-35-37(24-28(5)6,25-29(7)8)31-17-12-14-19-33(31)39(35)10/h11-21,26-29H,22-25H2,1-10H3/q+1
InChIKeyZLAAMNIQMOXRJS-UHFFFAOYSA-N
XLogP9.67
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.85
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[2-[1-methyl-3,3-bis(2-methylpropyl)indol-2-ylidene]ethylidene]azanium
CID 173352351
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole
CID 91220587
2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol
CID 171393638
9-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-2-methylnonan-3-one
CID 166713038
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821
3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium
CID 76584515
1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one
CID 59207695
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole?
The IUPAC name of (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole (CID 23639078) is (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole.
What is the SMILES notation for (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole?
The canonical SMILES for (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole is CC(C)CC1(CC(C)C)C(/C=C/C=C2\N(C)c3ccccc3C2(CC(C)C)CC(C)C)=[N+](C)c2ccccc21.
What is the InChIKey of (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole?
The InChIKey is ZLAAMNIQMOXRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N2/c1-26(2)22-36(23-27(3)4)30-16-11-13-18-32(30)38(9)34(36)20-15-21-35-37(24-28(5)6,25-29(7)8)31-17-12-14-19-33(31)39(35)10/h11-21,26-29H,22-25H2,1-10H3/q+1.
What are the key properties of (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole?
(2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole has a molecular weight of 525.85 g/mol, XLogP of 9.67, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-methyl-2-[(E)-3-[1-methyl-3,3-bis(2-methylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-bis(2-methylpropyl)indole is sourced from PubChem (CID 23639078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).