2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium

C20H30ClN2O5Si+ — CID 101100622

IUPAC2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium
SMILESCO[Si](CCC[N+](C)(C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O)(OC)OC
InChIInChI=1S/C20H29ClN2O5Si/c1-23(2,12-8-14-29(26-3,27-4)28-5)13-11-22-18-17(21)19(24)15-9-6-7-10-16(15)20(18)25/h6-7,9-10H,8,11-14H2,1-5H3/p+1
InChIKeyLBNULUVRAVUQQA-UHFFFAOYSA-O
MW442.01 g/mol
LogP2.45
Rot. Bonds11

About 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium

2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium (PubChem CID 101100622) has the molecular formula C20H30ClN2O5Si+ and a molecular weight of 442.01 g/mol. Its IUPAC name is 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium.

Molecular Properties

Compound Name2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium
PubChem CID101100622
Molecular FormulaC20H30ClN2O5Si+
Molecular Weight442.01 g/mol
Exact Mass441.16
IUPAC Name2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium
SMILESCO[Si](CCC[N+](C)(C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O)(OC)OC
InChIInChI=1S/C20H29ClN2O5Si/c1-23(2,12-8-14-29(26-3,27-4)28-5)13-11-22-18-17(21)19(24)15-9-6-7-10-16(15)20(18)25/h6-7,9-10H,8,11-14H2,1-5H3/p+1
InChIKeyLBNULUVRAVUQQA-UHFFFAOYSA-O
XLogP2.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium?
The IUPAC name of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium (CID 101100622) is 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium.
What is the SMILES notation for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium?
The canonical SMILES for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium is CO[Si](CCC[N+](C)(C)CCNC1=C(Cl)C(=O)c2ccccc2C1=O)(OC)OC.
What is the InChIKey of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium?
The InChIKey is LBNULUVRAVUQQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29ClN2O5Si/c1-23(2,12-8-14-29(26-3,27-4)28-5)13-11-22-18-17(21)19(24)15-9-6-7-10-16(15)20(18)25/h6-7,9-10H,8,11-14H2,1-5H3/p+1.
What are the key properties of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium?
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium has a molecular weight of 442.01 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium is sourced from PubChem (CID 101100622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).