trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide

C32H52Br2N4O4 — CID 45105092

IUPACtrimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide
SMILESCN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8;;/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyGYJIXUBSGDFDNX-UHFFFAOYSA-L
MW716.60 g/mol
LogP0.77
Rot. Bonds15

About trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide

trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide (PubChem CID 45105092) has the molecular formula C32H52Br2N4O4 and a molecular weight of 716.60 g/mol. Its IUPAC name is trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide.

Molecular Properties

Compound Nametrimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide
PubChem CID45105092
Molecular FormulaC32H52Br2N4O4
Molecular Weight716.60 g/mol
Exact Mass714.24
IUPAC Nametrimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide
SMILESCN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C.[Br-].[Br-]
InChIInChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8;;/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyGYJIXUBSGDFDNX-UHFFFAOYSA-L
XLogP0.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.60
LogP ≤ 50.77
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_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium
CID 6604189
phenyl N-butyl-N-methylcarbamate
CID 564973
(2-chlorophenyl) N-(2-aminoethyl)-N-methylcarbamate
CID 83823724
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
methyl N-hexyl-N-methylcarbamate
CID 14923771
(2-fluorophenyl) N-ethyl-N-methylcarbamate
CID 171662509
[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 57129302
(1-methylindol-4-yl) N-butyl-N-methylcarbamate
CID 71536003
tert-butyl 5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxycarbonyl-methylamino]pentanoate
CID 167476985
bromomethane;[2-[[10-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]decyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 70405503
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide?
The IUPAC name of trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide (CID 45105092) is trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide.
What is the SMILES notation for trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide?
The canonical SMILES for trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide is CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C.[Br-].[Br-].
What is the InChIKey of trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide?
The InChIKey is GYJIXUBSGDFDNX-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8;;/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide?
trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide has a molecular weight of 716.60 g/mol, XLogP of 0.77, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide is sourced from PubChem (CID 45105092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).