(7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide

C24H41BrN2O4 — CID 127044623

IUPAC(7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCCCCCCCC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C24H41N2O4.BrH/c1-7-8-9-10-11-12-13-14-18(2)23-28-16-20-15-26(6)19(3)22(21(20)17-29-23)30-24(27)25(4)5;/h15,18,23H,7-14,16-17H2,1-6H3;1H/q+1;/p-1
InChIKeyJMXXPJNOLYALNC-UHFFFAOYSA-M
MW501.51 g/mol
LogP2.03
Rot. Bonds10

About (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide

(7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (PubChem CID 127044623) has the molecular formula C24H41BrN2O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
PubChem CID127044623
Molecular FormulaC24H41BrN2O4
Molecular Weight501.51 g/mol
Exact Mass500.22
IUPAC Name(7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide
SMILESCCCCCCCCCC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-]
InChIInChI=1S/C24H41N2O4.BrH/c1-7-8-9-10-11-12-13-14-18(2)23-28-16-20-15-26(6)19(3)22(21(20)17-29-23)30-24(27)25(4)5;/h15,18,23H,7-14,16-17H2,1-6H3;1H/q+1;/p-1
InChIKeyJMXXPJNOLYALNC-UHFFFAOYSA-M
XLogP2.03
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decoxy-5,6-dimethyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-7-ol
CID 153329474
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325
(3R,4S,5R)-2-hexadecan-2-yloxane-3,4,5-triol
CID 70482565
2-[11-[2-(dimethylamino)ethoxy]undecan-2-yl]-1,3-dioxan-5-one
CID 90790032
3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid
CID 66749694
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
3-octadecan-2-yloxolane-2,5-dione
CID 86037827
[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101352589
[2-[[methyl(nonan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 70432937
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
3-(hexanoylamino)propyl-dimethyl-[(8-methyl-2-undecan-2-yl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]azanium
CID 164614114
(5-heptan-3-yl-1,2-oxazol-3-yl) N,N-dimethylcarbamate
CID 118728311

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide (CID 127044623) is (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is CCCCCCCCCC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1.[Br-].
What is the InChIKey of (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
The InChIKey is JMXXPJNOLYALNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H41N2O4.BrH/c1-7-8-9-10-11-12-13-14-18(2)23-28-16-20-15-26(6)19(3)22(21(20)17-29-23)30-24(27)25(4)5;/h15,18,23H,7-14,16-17H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide?
(7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide has a molecular weight of 501.51 g/mol, XLogP of 2.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-3-undecan-2-yl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 127044623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).