hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium

C12H29N4O4P2+ — CID 177405859

IUPAChydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium
SMILESO=[P+](O)CP(=O)(O)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C12H28N4O4P2/c17-21(18)12-22(19,20)11-16-9-2-5-14-7-6-13-3-1-4-15-8-10-16/h13-15H,1-12H2,(H-,17,18,19,20)/p+1
InChIKeyZLUGLPCSHBDTTN-UHFFFAOYSA-O
MW355.34 g/mol
LogP-0.23
Rot. Bonds4

About hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium

hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium (PubChem CID 177405859) has the molecular formula C12H29N4O4P2+ and a molecular weight of 355.34 g/mol. Its IUPAC name is hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium
PubChem CID177405859
Molecular FormulaC12H29N4O4P2+
Molecular Weight355.34 g/mol
Exact Mass355.17
IUPAC Namehydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium
SMILESO=[P+](O)CP(=O)(O)CN1CCCNCCNCCCNCC1
InChIInChI=1S/C12H28N4O4P2/c17-21(18)12-22(19,20)11-16-9-2-5-14-7-6-13-3-1-4-15-8-10-16/h13-15H,1-12H2,(H-,17,18,19,20)/p+1
InChIKeyZLUGLPCSHBDTTN-UHFFFAOYSA-O
XLogP-0.23
TPSA113.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
CID 59865435
2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl fluoride
CID 102177637
[4,8-bis[[hydroxy(oxo)phosphaniumyl]oxymethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methoxy-hydroxy-oxophosphanium
CID 88562902
3-[hydroxy-[[hydroxy(1,4,8,11-tetrazabicyclo[6.6.0]tetradecan-4-ylmethyl)phosphoryl]methyl]phosphoryl]propanoic acid
CID 155065018
1-(diethoxyphosphorylmethyl)-1,5,9-triazacyclododecane
CID 15297442
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane
CID 138462145
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841

Frequently Asked Questions

What is the IUPAC name of hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium?
The IUPAC name of hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium (CID 177405859) is hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium.
What is the SMILES notation for hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium?
The canonical SMILES for hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium is O=[P+](O)CP(=O)(O)CN1CCCNCCNCCCNCC1.
What is the InChIKey of hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium?
The InChIKey is ZLUGLPCSHBDTTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H28N4O4P2/c17-21(18)12-22(19,20)11-16-9-2-5-14-7-6-13-3-1-4-15-8-10-16/h13-15H,1-12H2,(H-,17,18,19,20)/p+1.
What are the key properties of hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium?
hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium has a molecular weight of 355.34 g/mol, XLogP of -0.23, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[[hydroxy(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphoryl]methyl]-oxophosphanium is sourced from PubChem (CID 177405859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).