13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene

C32H44NO2S+ — CID 91443837

IUPAC13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene
SMILESC=C(C)C=Cc1sc2c(c1C)C(C1OC(C)=CC(C)O1)CC(CC)(CC)[n+]1ccc(CCCC)cc1-2
InChIInChI=1S/C32H44NO2S/c1-9-12-13-25-16-17-33-27(19-25)30-29(24(8)28(36-30)15-14-21(4)5)26(20-32(33,10-2)11-3)31-34-22(6)18-23(7)35-31/h14-19,22,26,31H,4,9-13,20H2,1-3,5-8H3/q+1
InChIKeyISOIEICSDMHYGX-UHFFFAOYSA-N
MW506.78 g/mol
LogP8.61
Rot. Bonds8

About 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene

13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene (PubChem CID 91443837) has the molecular formula C32H44NO2S+ and a molecular weight of 506.78 g/mol. Its IUPAC name is 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene.

Molecular Properties

Compound Name13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene
PubChem CID91443837
Molecular FormulaC32H44NO2S+
Molecular Weight506.78 g/mol
Exact Mass506.31
IUPAC Name13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene
SMILESC=C(C)C=Cc1sc2c(c1C)C(C1OC(C)=CC(C)O1)CC(CC)(CC)[n+]1ccc(CCCC)cc1-2
InChIInChI=1S/C32H44NO2S/c1-9-12-13-25-16-17-33-27(19-25)30-29(24(8)28(36-30)15-14-21(4)5)26(20-32(33,10-2)11-3)31-34-22(6)18-23(7)35-31/h14-19,22,26,31H,4,9-13,20H2,1-3,5-8H3/q+1
InChIKeyISOIEICSDMHYGX-UHFFFAOYSA-N
XLogP8.61
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene with MolForge

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Related Compounds

2-Heptyl-5-[5-(5-propyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206703
5-[5-(5-Heptyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-propylpyridine
CID 20206709
5-[5-(5-Butyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-heptylpyridine
CID 20206723
2-Heptyl-5-[5-(5-heptyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206728
5-[5-(5-Heptyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-hexylpyridine
CID 20206732
2-Pentyl-5-[5-(5-pentyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206733
5-[5-(5-Heptyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-pentylpyridine
CID 20206744
5-[5-(5-Hexyl-1,3-dioxan-2-yl)thiophen-2-yl]-2-pentylpyridine
CID 20206746
2-Heptyl-5-[5-(5-hexyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206755
2-Butyl-5-[5-(5-heptyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206772
2-Butyl-5-[5-(5-hexyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206776
2-Hexyl-5-[5-(5-pentyl-1,3-dioxan-2-yl)thiophen-2-yl]pyridine
CID 20206785

Frequently Asked Questions

What is the IUPAC name of 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?
The IUPAC name of 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene (CID 91443837) is 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene.
What is the SMILES notation for 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?
The canonical SMILES for 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene is C=C(C)C=Cc1sc2c(c1C)C(C1OC(C)=CC(C)O1)CC(CC)(CC)[n+]1ccc(CCCC)cc1-2.
What is the InChIKey of 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?
The InChIKey is ISOIEICSDMHYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44NO2S/c1-9-12-13-25-16-17-33-27(19-25)30-29(24(8)28(36-30)15-14-21(4)5)26(20-32(33,10-2)11-3)31-34-22(6)18-23(7)35-31/h14-19,22,26,31H,4,9-13,20H2,1-3,5-8H3/q+1.
What are the key properties of 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene?
13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene has a molecular weight of 506.78 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyl-7-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-9,9-diethyl-5-methyl-4-(3-methylbuta-1,3-dienyl)-3-thia-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene is sourced from PubChem (CID 91443837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).