[4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium

C13H30N4O9P3+3 — CID 88562902

IUPAC[4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCN1CCCN(CO[P+](=O)O)CCN(CO[P+](=O)O)CCCNCC1
InChIInChI=1S/C13H27N4O9P3/c18-27(19)24-11-15-6-2-7-17(13-26-29(22)23)10-9-16(12-25-28(20)21)5-1-3-14-4-8-15/h14H,1-13H2/p+3
InChIKeyGLHZUWHCZAYVEL-UHFFFAOYSA-Q
MW479.32 g/mol
LogP0.15
Rot. Bonds9

About [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium

[4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 88562902) has the molecular formula C13H30N4O9P3+3 and a molecular weight of 479.32 g/mol. Its IUPAC name is [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium
PubChem CID88562902
Molecular FormulaC13H30N4O9P3+3
Molecular Weight479.32 g/mol
Exact Mass479.12
IUPAC Name[4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCN1CCCN(CO[P+](=O)O)CCN(CO[P+](=O)O)CCCNCC1
InChIInChI=1S/C13H27N4O9P3/c18-27(19)24-11-15-6-2-7-17(13-26-29(22)23)10-9-16(12-25-28(20)21)5-1-3-14-4-8-15/h14H,1-13H2/p+3
InChIKeyGLHZUWHCZAYVEL-UHFFFAOYSA-Q
XLogP0.15
TPSA161.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(methoxymethyl)-1,4-diazepane
CID 174500454
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium
CID 177405859
2-[1,4-bis(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol
CID 70808244
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
bis(piperazin-1-ylmethyl) oxalate
CID 175248939
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 90455410
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
CID 102177637

Frequently Asked Questions

What is the IUPAC name of [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium (CID 88562902) is [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium is O=[P+](O)OCN1CCCN(CO[P+](=O)O)CCN(CO[P+](=O)O)CCCNCC1.
What is the InChIKey of [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium?
The InChIKey is GLHZUWHCZAYVEL-UHFFFAOYSA-Q. The full InChI is InChI=1S/C13H27N4O9P3/c18-27(19)24-11-15-6-2-7-17(13-26-29(22)23)10-9-16(12-25-28(20)21)5-1-3-14-4-8-15/h14H,1-13H2/p+3.
What are the key properties of [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium?
[4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 479.32 g/mol, XLogP of 0.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 88562902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).