2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C29H29N4+ — CID 23758805

IUPAC2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCn1cc(/C=C/c2cccc(/C=C/c3cn(C)c4ccccc34)[n+]2CCN)c2ccccc21
InChIInChI=1S/C29H29N4/c1-31-20-22(26-10-3-5-12-28(26)31)14-16-24-8-7-9-25(33(24)19-18-30)17-15-23-21-32(2)29-13-6-4-11-27(23)29/h3-17,20-21H,18-19,30H2,1-2H3/q+1
InChIKeyKNPPZMSUWLRLAO-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.26
Rot. Bonds6

About 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 23758805) has the molecular formula C29H29N4+ and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID23758805
Molecular FormulaC29H29N4+
Molecular Weight433.58 g/mol
Exact Mass433.24
IUPAC Name2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESCn1cc(/C=C/c2cccc(/C=C/c3cn(C)c4ccccc34)[n+]2CCN)c2ccccc21
InChIInChI=1S/C29H29N4/c1-31-20-22(26-10-3-5-12-28(26)31)14-16-24-8-7-9-25(33(24)19-18-30)17-15-23-21-32(2)29-13-6-4-11-27(23)29/h3-17,20-21H,18-19,30H2,1-2H3/q+1
InChIKeyKNPPZMSUWLRLAO-UHFFFAOYSA-N
XLogP5.26
TPSA39.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757891
6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23787081
1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
CID 918978
CID 58652160
CID 58652160
(E)-4-(1-methylindol-3-yl)but-3-en-2-ol
CID 6852139
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
1-[3-[(E)-2-[1-(2-aminoethyl)-6-methoxyquinolin-1-ium-2-yl]ethenyl]indol-1-yl]ethanone
CID 23757843
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
4-[(E)-2-(1-methylindol-3-yl)ethenyl]quinoline
CID 6282159
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-methylindole
CID 44516239
1-[4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]propan-2-one
CID 89385692

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 23758805) is 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine is Cn1cc(/C=C/c2cccc(/C=C/c3cn(C)c4ccccc34)[n+]2CCN)c2ccccc21.
What is the InChIKey of 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is KNPPZMSUWLRLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N4/c1-31-20-22(26-10-3-5-12-28(26)31)14-16-24-8-7-9-25(33(24)19-18-30)17-15-23-21-32(2)29-13-6-4-11-27(23)29/h3-17,20-21H,18-19,30H2,1-2H3/q+1.
What are the key properties of 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 433.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 23758805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).