8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile

C21H34N3O+ — CID 7045283

IUPAC8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
SMILESCCCCCCNc1[nH+]c(CCCC)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C21H33N3O/c1-5-7-9-10-12-23-20-17(14-22)16-13-21(3,4)25-15-18(16)19(24-20)11-8-6-2/h5-13,15H2,1-4H3,(H,23,24)/p+1
InChIKeyOQLSQAXLSDHVOF-UHFFFAOYSA-O
MW344.52 g/mol
LogP4.56
Rot. Bonds9

About 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile

8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile (PubChem CID 7045283) has the molecular formula C21H34N3O+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile.

Molecular Properties

Compound Name8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
PubChem CID7045283
Molecular FormulaC21H34N3O+
Molecular Weight344.52 g/mol
Exact Mass344.27
IUPAC Name8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
SMILESCCCCCCNc1[nH+]c(CCCC)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C21H33N3O/c1-5-7-9-10-12-23-20-17(14-22)16-13-21(3,4)25-15-18(16)19(24-20)11-8-6-2/h5-13,15H2,1-4H3,(H,23,24)/p+1
InChIKeyOQLSQAXLSDHVOF-UHFFFAOYSA-O
XLogP4.56
TPSA59.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile?
The IUPAC name of 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile (CID 7045283) is 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile.
What is the SMILES notation for 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile?
The canonical SMILES for 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile is CCCCCCNc1[nH+]c(CCCC)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile?
The InChIKey is OQLSQAXLSDHVOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O/c1-5-7-9-10-12-23-20-17(14-22)16-13-21(3,4)25-15-18(16)19(24-20)11-8-6-2/h5-13,15H2,1-4H3,(H,23,24)/p+1.
What are the key properties of 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile?
8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile has a molecular weight of 344.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-6-(hexylamino)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile is sourced from PubChem (CID 7045283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).