3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol

C17H36N4O2 — CID 101041195

IUPAC3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol
SMILESOCCCN1CCN2CCCN(CC1)CCN(CCCO)CC2
InChIInChI=1S/C17H36N4O2/c22-16-2-6-20-12-8-18-4-1-5-19(9-13-20)11-15-21(14-10-18)7-3-17-23/h22-23H,1-17H2
InChIKeyLANLTGOCWWQWQC-UHFFFAOYSA-N
MW328.50 g/mol
LogP-0.62
Rot. Bonds6

About 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol

3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol (PubChem CID 101041195) has the molecular formula C17H36N4O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol
PubChem CID101041195
Molecular FormulaC17H36N4O2
Molecular Weight328.50 g/mol
Exact Mass328.28
IUPAC Name3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol
SMILESOCCCN1CCN2CCCN(CC1)CCN(CCCO)CC2
InChIInChI=1S/C17H36N4O2/c22-16-2-6-20-12-8-18-4-1-5-19(9-13-20)11-15-21(14-10-18)7-3-17-23/h22-23H,1-17H2
InChIKeyLANLTGOCWWQWQC-UHFFFAOYSA-N
XLogP-0.62
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol?
The IUPAC name of 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol (CID 101041195) is 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol.
What is the SMILES notation for 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol?
The canonical SMILES for 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol is OCCCN1CCN2CCCN(CC1)CCN(CCCO)CC2.
What is the InChIKey of 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol?
The InChIKey is LANLTGOCWWQWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2/c22-16-2-6-20-12-8-18-4-1-5-19(9-13-20)11-15-21(14-10-18)7-3-17-23/h22-23H,1-17H2.
What are the key properties of 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol?
3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol has a molecular weight of 328.50 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(3-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]propan-1-ol is sourced from PubChem (CID 101041195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).