3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride

C27H61ClN2O7Si — CID 175241435

IUPAC3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCO[Si](OOC)(OOC)OOC)C(C)CN.Cl
InChIInChI=1S/C27H60N2O7Si.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(27(2)26-28)24-22-25-33-37(34-30-3,35-31-4)36-32-5;/h27H,6-26,28H2,1-5H3;1H
InChIKeyGHJZMXFJDGGFQU-UHFFFAOYSA-N
MW589.33 g/mol
LogP6.90
Rot. Bonds30

About 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride

3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride (PubChem CID 175241435) has the molecular formula C27H61ClN2O7Si and a molecular weight of 589.33 g/mol. Its IUPAC name is 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride.

Molecular Properties

Compound Name3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride
PubChem CID175241435
Molecular FormulaC27H61ClN2O7Si
Molecular Weight589.33 g/mol
Exact Mass588.39
IUPAC Name3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(CCCO[Si](OOC)(OOC)OOC)C(C)CN.Cl
InChIInChI=1S/C27H60N2O7Si.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(27(2)26-28)24-22-25-33-37(34-30-3,35-31-4)36-32-5;/h27H,6-26,28H2,1-5H3;1H
InChIKeyGHJZMXFJDGGFQU-UHFFFAOYSA-N
XLogP6.90
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.33
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(15-amino-14-methylpentadecyl) tritetradecyl silicate
CID 175996343
nonyl tripentyl silicate
CID 141280747
decyl trihexyl silicate
CID 141280760
triheptyl pentyl silicate
CID 141280740
2-N-dodecyl-2-N-methylpropane-1,2-diamine
CID 104556816
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
tributyl octyl silicate
CID 141280761
dimethyl pentyl propyl silicate
CID 524721
2-(dihexadecylamino)propan-1-ol;methyl hydrogen sulfate
CID 173013428
2-methyl-3-trihexadecoxysilylpropan-1-amine
CID 87404816
methyl tripentyl silicate
CID 524731
3-[butoxy(dimethoxy)silyl]oxypropyl butyl dimethyl silicate
CID 141205267

Frequently Asked Questions

What is the IUPAC name of 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride?
The IUPAC name of 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride (CID 175241435) is 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride.
What is the SMILES notation for 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride?
The canonical SMILES for 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride is CCCCCCCCCCCCCCCCCCN(CCCO[Si](OOC)(OOC)OOC)C(C)CN.Cl.
What is the InChIKey of 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride?
The InChIKey is GHJZMXFJDGGFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H60N2O7Si.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(27(2)26-28)24-22-25-33-37(34-30-3,35-31-4)36-32-5;/h27H,6-26,28H2,1-5H3;1H.
What are the key properties of 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride?
3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride has a molecular weight of 589.33 g/mol, XLogP of 6.90, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-aminopropan-2-yl(octadecyl)amino]propyl trimethoxy silicate;hydrochloride is sourced from PubChem (CID 175241435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).