6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine

C22H28N3+ — CID 23787081

IUPAC6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
SMILESCn1cc(/C=C/c2cccc[n+]2CCCCCCN)c2ccccc21
InChIInChI=1S/C22H28N3/c1-24-18-19(21-11-4-5-12-22(21)24)13-14-20-10-6-9-17-25(20)16-8-3-2-7-15-23/h4-6,9-14,17-18H,2-3,7-8,15-16,23H2,1H3/q+1
InChIKeyPYQKODSNISSCJL-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.16
Rot. Bonds8

About 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine

6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine (PubChem CID 23787081) has the molecular formula C22H28N3+ and a molecular weight of 334.49 g/mol. Its IUPAC name is 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
PubChem CID23787081
Molecular FormulaC22H28N3+
Molecular Weight334.49 g/mol
Exact Mass334.23
IUPAC Name6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
SMILESCn1cc(/C=C/c2cccc[n+]2CCCCCCN)c2ccccc21
InChIInChI=1S/C22H28N3/c1-24-18-19(21-11-4-5-12-22(21)24)13-14-20-10-6-9-17-25(20)16-8-3-2-7-15-23/h4-6,9-14,17-18H,2-3,7-8,15-16,23H2,1H3/q+1
InChIKeyPYQKODSNISSCJL-UHFFFAOYSA-N
XLogP4.16
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
2-[2,6-bis[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23758805
1-methyl-3-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]indole
CID 918978
6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23815962
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23787849
CID 58652160
CID 58652160
3-(1-methylindol-3-yl)propan-1-amine
CID 3930315
(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-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
The IUPAC name of 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine (CID 23787081) is 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine.
What is the SMILES notation for 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
The canonical SMILES for 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine is Cn1cc(/C=C/c2cccc[n+]2CCCCCCN)c2ccccc21.
What is the InChIKey of 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
The InChIKey is PYQKODSNISSCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3/c1-24-18-19(21-11-4-5-12-22(21)24)13-14-20-10-6-9-17-25(20)16-8-3-2-7-15-23/h4-6,9-14,17-18H,2-3,7-8,15-16,23H2,1H3/q+1.
What are the key properties of 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine?
6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine has a molecular weight of 334.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine is sourced from PubChem (CID 23787081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).