bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate

C44H112N8O16 — CID 139153303

IUPACbis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate
SMILESO.O.O.O.O.O.O.O.OCCCN1CCCN(CCCO)CCN(CCCO)CCCN(CCCO)CC1.OCCCN1CCCN(CCCO)CCN(CCCO)CCCN(CCCO)CC1
InChIInChI=1S/2C22H48N4O4.8H2O/c2*27-19-3-11-23-7-1-8-24(12-4-20-28)16-18-26(14-6-22-30)10-2-9-25(17-15-23)13-5-21-29;;;;;;;;/h2*27-30H,1-22H2;8*1H2
InChIKeyRLZBIXDYAFUBNW-UHFFFAOYSA-N
MW1009.42 g/mol
LogP-7.56
Rot. Bonds24

About bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate

bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate (PubChem CID 139153303) has the molecular formula C44H112N8O16 and a molecular weight of 1009.42 g/mol. Its IUPAC name is bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate.

Molecular Properties

Compound Namebis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate
PubChem CID139153303
Molecular FormulaC44H112N8O16
Molecular Weight1009.42 g/mol
Exact Mass1008.82
IUPAC Namebis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate
SMILESO.O.O.O.O.O.O.O.OCCCN1CCCN(CCCO)CCN(CCCO)CCCN(CCCO)CC1.OCCCN1CCCN(CCCO)CCN(CCCO)CCCN(CCCO)CC1
InChIInChI=1S/2C22H48N4O4.8H2O/c2*27-19-3-11-23-7-1-8-24(12-4-20-28)16-18-26(14-6-22-30)10-2-9-25(17-15-23)13-5-21-29;;;;;;;;/h2*27-30H,1-22H2;8*1H2
InChIKeyRLZBIXDYAFUBNW-UHFFFAOYSA-N
XLogP-7.56
TPSA439.76 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.42
LogP ≤ 5-7.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate?
The IUPAC name of bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate (CID 139153303) is bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate.
What is the SMILES notation for bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate?
The canonical SMILES for bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate is O.O.O.O.O.O.O.O.OCCCN1CCCN(CCCO)CCN(CCCO)CCCN(CCCO)CC1.OCCCN1CCCN(CCCO)CCN(CCCO)CCCN(CCCO)CC1.
What is the InChIKey of bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate?
The InChIKey is RLZBIXDYAFUBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H48N4O4.8H2O/c2*27-19-3-11-23-7-1-8-24(12-4-20-28)16-18-26(14-6-22-30)10-2-9-25(17-15-23)13-5-21-29;;;;;;;;/h2*27-30H,1-22H2;8*1H2.
What are the key properties of bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate?
bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate has a molecular weight of 1009.42 g/mol, XLogP of -7.56, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4,8,11-tris(3-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propan-1-ol);octahydrate is sourced from PubChem (CID 139153303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).