2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid

C10H22N3O3P — CID 177187558

IUPAC2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(P(C)O)CC1
InChIInChI=1S/C10H22N3O3P/c1-11-3-5-12(9-10(14)15)6-8-13(7-4-11)17(2)16/h16H,3-9H2,1-2H3,(H,14,15)
InChIKeyXSNAGCLGPVQMBQ-UHFFFAOYSA-N
MW263.28 g/mol
LogP-0.45
Rot. Bonds3

About 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid

2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 177187558) has the molecular formula C10H22N3O3P and a molecular weight of 263.28 g/mol. Its IUPAC name is 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
PubChem CID177187558
Molecular FormulaC10H22N3O3P
Molecular Weight263.28 g/mol
Exact Mass263.14
IUPAC Name2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
SMILESCN1CCN(CC(=O)O)CCN(P(C)O)CC1
InChIInChI=1S/C10H22N3O3P/c1-11-3-5-12(9-10(14)15)6-8-13(7-4-11)17(2)16/h16H,3-9H2,1-2H3,(H,14,15)
InChIKeyXSNAGCLGPVQMBQ-UHFFFAOYSA-N
XLogP-0.45
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 83019678
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid (CID 177187558) is 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid is CN1CCN(CC(=O)O)CCN(P(C)O)CC1.
What is the InChIKey of 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is XSNAGCLGPVQMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N3O3P/c1-11-3-5-12(9-10(14)15)6-8-13(7-4-11)17(2)16/h16H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 263.28 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 177187558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).