dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride

C18H47ClF2N4O7P2Si — CID 162017392

IUPACdimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride
SMILESCN(C)CCCNC(=O)OP.CO[Si](CCC[N+](C)(C)CCCNC(=O)OP)(OC)OC.F.F.[Cl-]
InChIInChI=1S/C12H29N2O5PSi.C6H15N2O2P.ClH.2FH/c1-14(2,9-6-8-13-12(15)19-20)10-7-11-21(16-3,17-4)18-5;1-8(2)5-3-4-7-6(9)10-11;;;/h6-11,20H2,1-5H3;3-5,11H2,1-2H3,(H,7,9);3*1H
InChIKeyABTUMKFRVBFPIU-UHFFFAOYSA-N
MW595.08 g/mol
LogP-1.00
Rot. Bonds15

About dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride

dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride (PubChem CID 162017392) has the molecular formula C18H47ClF2N4O7P2Si and a molecular weight of 595.08 g/mol. Its IUPAC name is dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride.

Molecular Properties

Compound Namedimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride
PubChem CID162017392
Molecular FormulaC18H47ClF2N4O7P2Si
Molecular Weight595.08 g/mol
Exact Mass594.23
IUPAC Namedimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride
SMILESCN(C)CCCNC(=O)OP.CO[Si](CCC[N+](C)(C)CCCNC(=O)OP)(OC)OC.F.F.[Cl-]
InChIInChI=1S/C12H29N2O5PSi.C6H15N2O2P.ClH.2FH/c1-14(2,9-6-8-13-12(15)19-20)10-7-11-21(16-3,17-4)18-5;1-8(2)5-3-4-7-6(9)10-11;;;/h6-11,20H2,1-5H3;3-5,11H2,1-2H3,(H,7,9);3*1H
InChIKeyABTUMKFRVBFPIU-UHFFFAOYSA-N
XLogP-1.00
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.08
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 89186109
2-(dimethylamino)ethyl-dimethyl-(3-trihydroxysilylpropyl)azanium
CID 58037068
4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 89125082
phosphanyl N-butylcarbamate
CID 89204581
butyl-dimethyl-(3-trimethoxysilylpropyl)azanium bromide
CID 177425552
3-trimethoxysilylpropane-1-thiol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 169430479
amino-hydroxy-oxoazanium;N,N-dimethyl-3-trimethoxysilylpropan-1-amine
CID 174780413
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768
2-hydroxyethyl N-[4-(dimethylamino)butyl]carbamate
CID 79348724
N,N'-bis(3-trimethoxysilylpropyl)oxamide
CID 122383973

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride?
The IUPAC name of dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride (CID 162017392) is dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride.
What is the SMILES notation for dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride?
The canonical SMILES for dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride is CN(C)CCCNC(=O)OP.CO[Si](CCC[N+](C)(C)CCCNC(=O)OP)(OC)OC.F.F.[Cl-].
What is the InChIKey of dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride?
The InChIKey is ABTUMKFRVBFPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N2O5PSi.C6H15N2O2P.ClH.2FH/c1-14(2,9-6-8-13-12(15)19-20)10-7-11-21(16-3,17-4)18-5;1-8(2)5-3-4-7-6(9)10-11;;;/h6-11,20H2,1-5H3;3-5,11H2,1-2H3,(H,7,9);3*1H.
What are the key properties of dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride?
dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride has a molecular weight of 595.08 g/mol, XLogP of -1.00, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(phosphanyloxycarbonylamino)propyl]-(3-trimethoxysilylpropyl)azanium;phosphanyl N-[3-(dimethylamino)propyl]carbamate;chloride;dihydrofluoride is sourced from PubChem (CID 162017392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).