3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium

C31H56N3O3+ — CID 164614114

IUPAC3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
SMILESCCCCCCCCCC(C)C1OCc2c(C[N+](C)(C)CCCNC(=O)CCCCC)cnc(C)c2O1
InChIInChI=1S/C31H55N3O3/c1-7-9-11-12-13-14-16-18-25(3)31-36-24-28-27(22-33-26(4)30(28)37-31)23-34(5,6)21-17-20-32-29(35)19-15-10-8-2/h22,25,31H,7-21,23-24H2,1-6H3/p+1
InChIKeyKPWAAFWCOLFIQZ-UHFFFAOYSA-O
MW518.81 g/mol
LogP7.06
Rot. Bonds19

About 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium

3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium (PubChem CID 164614114) has the molecular formula C31H56N3O3+ and a molecular weight of 518.81 g/mol. Its IUPAC name is 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium.

Molecular Properties

Compound Name3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
PubChem CID164614114
Molecular FormulaC31H56N3O3+
Molecular Weight518.81 g/mol
Exact Mass518.43
IUPAC Name3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
SMILESCCCCCCCCCC(C)C1OCc2c(C[N+](C)(C)CCCNC(=O)CCCCC)cnc(C)c2O1
InChIInChI=1S/C31H55N3O3/c1-7-9-11-12-13-14-16-18-25(3)31-36-24-28-27(22-33-26(4)30(28)37-31)23-34(5,6)21-17-20-32-29(35)19-15-10-8-2/h22,25,31H,7-21,23-24H2,1-6H3/p+1
InChIKeyKPWAAFWCOLFIQZ-UHFFFAOYSA-O
XLogP7.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(hexadecanoylamino)propyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
CID 164623168
dimethyl-[(8-methyl-2-pentyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]-(3-tetradecanoyloxypropyl)azanium
CID 164617141
3-dodecanoyloxypropyl-dimethyl-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium chloride
CID 164611773
[5-(hydroxymethyl)-8-methyl-2-propyl-4H-[1,3]dioxino[4,5-c]pyridin-6-yl]methyl-dimethyl-[2-(tetradecanoylamino)ethyl]azanium chloride
CID 164614971
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
CID 156846775
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
The IUPAC name of 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium (CID 164614114) is 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium.
What is the SMILES notation for 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
The canonical SMILES for 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium is CCCCCCCCCC(C)C1OCc2c(C[N+](C)(C)CCCNC(=O)CCCCC)cnc(C)c2O1.
What is the InChIKey of 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
The InChIKey is KPWAAFWCOLFIQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H55N3O3/c1-7-9-11-12-13-14-16-18-25(3)31-36-24-28-27(22-33-26(4)30(28)37-31)23-34(5,6)21-17-20-32-29(35)19-15-10-8-2/h22,25,31H,7-21,23-24H2,1-6H3/p+1.
What are the key properties of 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium?
3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium has a molecular weight of 518.81 g/mol, XLogP of 7.06, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium is sourced from PubChem (CID 164614114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).