1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol

C23H52N2O7Si — CID 58412175

IUPAC1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCCCCCN)CC(O)COCCC[Si](O)(O)O
InChIInChI=1S/C23H52N2O7Si/c1-3-5-11-21(4-2)18-32-20-23(27)17-25(13-9-7-6-8-12-24)16-22(26)19-31-14-10-15-33(28,29)30/h21-23,26-30H,3-20,24H2,1-2H3
InChIKeyQXZMDPPBTGANGU-UHFFFAOYSA-N
MW496.76 g/mol
LogP1.08
Rot. Bonds24

About 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol

1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (PubChem CID 58412175) has the molecular formula C23H52N2O7Si and a molecular weight of 496.76 g/mol. Its IUPAC name is 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
PubChem CID58412175
Molecular FormulaC23H52N2O7Si
Molecular Weight496.76 g/mol
Exact Mass496.35
IUPAC Name1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCCCCCN)CC(O)COCCC[Si](O)(O)O
InChIInChI=1S/C23H52N2O7Si/c1-3-5-11-21(4-2)18-32-20-23(27)17-25(13-9-7-6-8-12-24)16-22(26)19-31-14-10-15-33(28,29)30/h21-23,26-30H,3-20,24H2,1-2H3
InChIKeyQXZMDPPBTGANGU-UHFFFAOYSA-N
XLogP1.08
TPSA148.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.76
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
The IUPAC name of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol (CID 58412175) is 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
The canonical SMILES for 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol is CCCCC(CC)COCC(O)CN(CCCCCCN)CC(O)COCCC[Si](O)(O)O.
What is the InChIKey of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
The InChIKey is QXZMDPPBTGANGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H52N2O7Si/c1-3-5-11-21(4-2)18-32-20-23(27)17-25(13-9-7-6-8-12-24)16-22(26)19-31-14-10-15-33(28,29)30/h21-23,26-30H,3-20,24H2,1-2H3.
What are the key properties of 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol?
1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol has a molecular weight of 496.76 g/mol, XLogP of 1.08, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-aminohexyl-[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 58412175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).