2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol

C20H45N5O5 — CID 12985100

IUPAC2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol
SMILESOCCN1CCN(CCO)CCN(CCO)CCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C20H45N5O5/c26-16-11-21-1-2-22(12-17-27)5-6-24(14-19-29)9-10-25(15-20-30)8-7-23(4-3-21)13-18-28/h26-30H,1-20H2
InChIKeyPHVBNSLSFOSTIZ-UHFFFAOYSA-N
MW435.61 g/mol
LogP-3.53
Rot. Bonds10

About 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol

2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol (PubChem CID 12985100) has the molecular formula C20H45N5O5 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol.

Molecular Properties

Compound Name2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol
PubChem CID12985100
Molecular FormulaC20H45N5O5
Molecular Weight435.61 g/mol
Exact Mass435.34
IUPAC Name2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol
SMILESOCCN1CCN(CCO)CCN(CCO)CCN(CCO)CCN(CCO)CC1
InChIInChI=1S/C20H45N5O5/c26-16-11-21-1-2-22(12-17-27)5-6-24(14-19-29)9-10-25(15-20-30)8-7-23(4-3-21)13-18-28/h26-30H,1-20H2
InChIKeyPHVBNSLSFOSTIZ-UHFFFAOYSA-N
XLogP-3.53
TPSA117.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 5-3.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol?
The IUPAC name of 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol (CID 12985100) is 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol.
What is the SMILES notation for 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol?
The canonical SMILES for 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol is OCCN1CCN(CCO)CCN(CCO)CCN(CCO)CCN(CCO)CC1.
What is the InChIKey of 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol?
The InChIKey is PHVBNSLSFOSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N5O5/c26-16-11-21-1-2-22(12-17-27)5-6-24(14-19-29)9-10-25(15-20-30)8-7-23(4-3-21)13-18-28/h26-30H,1-20H2.
What are the key properties of 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol?
2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol has a molecular weight of 435.61 g/mol, XLogP of -3.53, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10,13-tetrakis(2-hydroxyethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]ethanol is sourced from PubChem (CID 12985100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).