1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

C18H43N3O5Si — CID 23516611

IUPAC1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
SMILESCO[Si](CCCOCC(O)CNCCCCC(CN)CCCN)(OC)OC
InChIInChI=1S/C18H43N3O5Si/c1-23-27(24-2,25-3)13-7-12-26-16-18(22)15-21-11-5-4-8-17(14-20)9-6-10-19/h17-18,21-22H,4-16,19-20H2,1-3H3
InChIKeyBKLRUOUFTLJOCA-UHFFFAOYSA-N
MW409.64 g/mol
LogP0.71
Rot. Bonds20

About 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol

1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (PubChem CID 23516611) has the molecular formula C18H43N3O5Si and a molecular weight of 409.64 g/mol. Its IUPAC name is 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
PubChem CID23516611
Molecular FormulaC18H43N3O5Si
Molecular Weight409.64 g/mol
Exact Mass409.30
IUPAC Name1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol
SMILESCO[Si](CCCOCC(O)CNCCCCC(CN)CCCN)(OC)OC
InChIInChI=1S/C18H43N3O5Si/c1-23-27(24-2,25-3)13-7-12-26-16-18(22)15-21-11-5-4-8-17(14-20)9-6-10-19/h17-18,21-22H,4-16,19-20H2,1-3H3
InChIKeyBKLRUOUFTLJOCA-UHFFFAOYSA-N
XLogP0.71
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The IUPAC name of 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol (CID 23516611) is 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The canonical SMILES for 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is CO[Si](CCCOCC(O)CNCCCCC(CN)CCCN)(OC)OC.
What is the InChIKey of 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The InChIKey is BKLRUOUFTLJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H43N3O5Si/c1-23-27(24-2,25-3)13-7-12-26-16-18(22)15-21-11-5-4-8-17(14-20)9-6-10-19/h17-18,21-22H,4-16,19-20H2,1-3H3.
What are the key properties of 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol?
1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol has a molecular weight of 409.64 g/mol, XLogP of 0.71, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-amino-5-(aminomethyl)octyl]amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 23516611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).