4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

C27H29N2O2+ — CID 174578494

IUPAC4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCOc1ccc(-c2ccc(NC=CC3=[N+](C)c4ccccc4C3(C)C)cc2)c(OC)c1
InChIInChI=1S/C27H28N2O2/c1-27(2)23-8-6-7-9-24(23)29(3)26(27)16-17-28-20-12-10-19(11-13-20)22-15-14-21(30-4)18-25(22)31-5/h6-18H,1-5H3/p+1
InChIKeyLVIJWUUAMJTACF-UHFFFAOYSA-O
MW413.54 g/mol
LogP6.00
Rot. Bonds6

About 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (PubChem CID 174578494) has the molecular formula C27H29N2O2+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
PubChem CID174578494
Molecular FormulaC27H29N2O2+
Molecular Weight413.54 g/mol
Exact Mass413.22
IUPAC Name4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCOc1ccc(-c2ccc(NC=CC3=[N+](C)c4ccccc4C3(C)C)cc2)c(OC)c1
InChIInChI=1S/C27H28N2O2/c1-27(2)23-8-6-7-9-24(23)29(3)26(27)16-17-28-20-12-10-19(11-13-20)22-15-14-21(30-4)18-25(22)31-5/h6-18H,1-5H3/p+1
InChIKeyLVIJWUUAMJTACF-UHFFFAOYSA-O
XLogP6.00
TPSA33.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate
CID 6451709
bis[4-(dimethylamino)phenyl]methylideneazanium;2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;N,4-dimethyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 172951650
5-(2,4-dimethoxyphenyl)-1,2,3,3-tetramethylindol-1-ium
CID 11338459
1,3,3-trimethyl-2-[(E)-3-methylbut-1-enyl]indol-1-ium
CID 147182916
2-methyl-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1,3-benzothiazol-6-amine
CID 6178625
2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile
CID 168544265
3-ethyl-5-methoxy-1,3-dimethyl-2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]indol-1-ium
CID 89337316
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
CID 42631329
2-methoxy-1-[3-methoxy-4-(3-methoxyphenyl)phenyl]-4-(2-methoxyphenyl)benzene
CID 174295636
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
6-methoxy-N-[3-methoxy-4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57401328

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (CID 174578494) is 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is COc1ccc(-c2ccc(NC=CC3=[N+](C)c4ccccc4C3(C)C)cc2)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is LVIJWUUAMJTACF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N2O2/c1-27(2)23-8-6-7-9-24(23)29(3)26(27)16-17-28-20-12-10-19(11-13-20)22-15-14-21(30-4)18-25(22)31-5/h6-18H,1-5H3/p+1.
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 413.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-N-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 174578494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).