azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine

C26H60ClN2O3Si+ — CID 18459420

IUPACazanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine
SMILESCCCCCCCCCCCCCCCCCCC(N)(Cl)C(C)(C)C[Si](OC)(OC)OC.[NH4+]
InChIInChI=1S/C26H56ClNO3Si.H3N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27,28)25(2,3)24-32(29-4,30-5)31-6;/h7-24,28H2,1-6H3;1H3/p+1
InChIKeyFHFQBOQHRGVGRL-UHFFFAOYSA-O
MW512.32 g/mol
LogP8.81
Rot. Bonds23

About azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine

azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine (PubChem CID 18459420) has the molecular formula C26H60ClN2O3Si+ and a molecular weight of 512.32 g/mol. Its IUPAC name is azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine.

Molecular Properties

Compound Nameazanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine
PubChem CID18459420
Molecular FormulaC26H60ClN2O3Si+
Molecular Weight512.32 g/mol
Exact Mass511.41
IUPAC Nameazanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine
SMILESCCCCCCCCCCCCCCCCCCC(N)(Cl)C(C)(C)C[Si](OC)(OC)OC.[NH4+]
InChIInChI=1S/C26H56ClNO3Si.H3N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27,28)25(2,3)24-32(29-4,30-5)31-6;/h7-24,28H2,1-6H3;1H3/p+1
InChIKeyFHFQBOQHRGVGRL-UHFFFAOYSA-O
XLogP8.81
TPSA90.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.32
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-trimethoxysilylheptadecan-3-amine;hydrochloride
CID 173162005
azane;(4-chloro-4-decyltetradecyl)-trimethoxysilane
CID 87152956
4,4-dimethylnonadecyl(trimethoxy)silane
CID 141086042
ethyl-(3-ethylicosan-3-yloxy)-dimethoxysilane
CID 175024794
CID 19752067
CID 19752067
trimethoxy(pentacontyl)silane
CID 87930715
dodecyl(trimethoxy)silane;octane
CID 174570785
hexane;bis(hexyl(trimethoxy)silane)
CID 175053771
2-chloro-2-methylheptadecane
CID 19869804
hexacosyl(trimethoxy)silane
CID 150262252
decyl(trimethoxy)silane;hexyl(trimethoxy)silane
CID 22665206
9-(3-chloro-3-methylbutyl)heptadecan-9-amine
CID 22138206

Frequently Asked Questions

What is the IUPAC name of azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine?
The IUPAC name of azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine (CID 18459420) is azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine.
What is the SMILES notation for azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine?
The canonical SMILES for azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine is CCCCCCCCCCCCCCCCCCC(N)(Cl)C(C)(C)C[Si](OC)(OC)OC.[NH4+].
What is the InChIKey of azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine?
The InChIKey is FHFQBOQHRGVGRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H56ClNO3Si.H3N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27,28)25(2,3)24-32(29-4,30-5)31-6;/h7-24,28H2,1-6H3;1H3/p+1.
What are the key properties of azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine?
azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine has a molecular weight of 512.32 g/mol, XLogP of 8.81, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-chloro-2,2-dimethyl-1-trimethoxysilylhenicosan-3-amine is sourced from PubChem (CID 18459420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).