(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole

C27H29N2+ — CID 177415230

IUPAC(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole
SMILESCCCCn1/c(=C/C2=[N+](C)c3ccccc3C2(C)C)c2cccc3cccc1c32
InChIInChI=1S/C27H29N2/c1-5-6-17-29-23-16-10-12-19-11-9-13-20(26(19)23)24(29)18-25-27(2,3)21-14-7-8-15-22(21)28(25)4/h7-16,18H,5-6,17H2,1-4H3/q+1
InChIKeyMNFMJJFRWWRMKG-UHFFFAOYSA-N
MW381.54 g/mol
LogP5.80
Rot. Bonds4

About (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole

(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole (PubChem CID 177415230) has the molecular formula C27H29N2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole.

Molecular Properties

Compound Name(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole
PubChem CID177415230
Molecular FormulaC27H29N2+
Molecular Weight381.54 g/mol
Exact Mass381.23
IUPAC Name(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole
SMILESCCCCn1/c(=C/C2=[N+](C)c3ccccc3C2(C)C)c2cccc3cccc1c32
InChIInChI=1S/C27H29N2/c1-5-6-17-29-23-16-10-12-19-11-9-13-20(26(19)23)24(29)18-25-27(2,3)21-14-7-8-15-22(21)28(25)4/h7-16,18H,5-6,17H2,1-4H3/q+1
InChIKeyMNFMJJFRWWRMKG-UHFFFAOYSA-N
XLogP5.80
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-ethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole
CID 135770654
(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
2,4-bis[(1-tridecylbenzo[cd]indol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 91120047
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
CID 91016408
(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
CID 66523675
(4E)-4-[(3,3-dibutyl-5-carboxy-1-ethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177409542
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 44537542
1-butyl-2-[2-[3-[2-(1-butylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indole
CID 46783906
2-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-1,1,3-trimethylbenzo[e]indol-3-ium;3-nitroprop-1-ene
CID 143113003
bis(9-ethyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole);sulfate
CID 57354566

Frequently Asked Questions

What is the IUPAC name of (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole?
The IUPAC name of (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole (CID 177415230) is (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole.
What is the SMILES notation for (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole?
The canonical SMILES for (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole is CCCCn1/c(=C/C2=[N+](C)c3ccccc3C2(C)C)c2cccc3cccc1c32.
What is the InChIKey of (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole?
The InChIKey is MNFMJJFRWWRMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2/c1-5-6-17-29-23-16-10-12-19-11-9-13-20(26(19)23)24(29)18-25-27(2,3)21-14-7-8-15-22(21)28(25)4/h7-16,18H,5-6,17H2,1-4H3/q+1.
What are the key properties of (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole?
(2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole has a molecular weight of 381.54 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]benzo[cd]indole is sourced from PubChem (CID 177415230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).