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

C32H52N4O4+2 — CID 6604189

IUPACtrimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium
SMILESCN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C
InChIInChI=1S/C32H52N4O4/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/q+2
InChIKeyVXUVVFFRFRITPE-UHFFFAOYSA-N
MW556.79 g/mol
LogP6.76
Rot. Bonds15

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

trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium (PubChem CID 6604189) has the molecular formula C32H52N4O4+2 and a molecular weight of 556.79 g/mol. Its IUPAC name is trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium
PubChem CID6604189
Molecular FormulaC32H52N4O4+2
Molecular Weight556.79 g/mol
Exact Mass556.40
IUPAC Nametrimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium
SMILESCN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C
InChIInChI=1S/C32H52N4O4/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/q+2
InChIKeyVXUVVFFRFRITPE-UHFFFAOYSA-N
XLogP6.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 56.76
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 dibromide
CID 45105092
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?
The IUPAC name of trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium (CID 6604189) is trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium.
What is the SMILES notation for trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium?
The canonical SMILES for trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium is CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium?
The InChIKey is VXUVVFFRFRITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O4/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/q+2.
What are the key properties of trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium?
trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium has a molecular weight of 556.79 g/mol, XLogP of 6.76, 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 is sourced from PubChem (CID 6604189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).