2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid

C21H40N5O16P2+ — CID 126483355

IUPAC2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid
SMILESCCC(NC(=O)C(O)[N+]1(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H39N5O16P2/c1-2-21(43(37,38)39,44(40,41)42)22-19(35)20(36)26(14-18(33)34)9-7-24(12-16(29)30)5-3-23(11-15(27)28)4-6-25(8-10-26)13-17(31)32/h20,36H,2-14H2,1H3,(H8-,22,27,28,29,30,31,32,33,34,35,37,38,39,40,41,42)/p+1
InChIKeyPUXKHJSXKXNFQN-UHFFFAOYSA-O
MW680.52 g/mol
LogP-4.09
Rot. Bonds14

About 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid (PubChem CID 126483355) has the molecular formula C21H40N5O16P2+ and a molecular weight of 680.52 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid
PubChem CID126483355
Molecular FormulaC21H40N5O16P2+
Molecular Weight680.52 g/mol
Exact Mass680.19
IUPAC Name2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid
SMILESCCC(NC(=O)C(O)[N+]1(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C21H39N5O16P2/c1-2-21(43(37,38)39,44(40,41)42)22-19(35)20(36)26(14-18(33)34)9-7-24(12-16(29)30)5-3-23(11-15(27)28)4-6-25(8-10-26)13-17(31)32/h20,36H,2-14H2,1H3,(H8-,22,27,28,29,30,31,32,33,34,35,37,38,39,40,41,42)/p+1
InChIKeyPUXKHJSXKXNFQN-UHFFFAOYSA-O
XLogP-4.09
TPSA323.31 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.52
LogP ≤ 5-4.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-(1,1-diphosphonopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126483408
2-(4,4-dimethylpiperazin-4-ium-1-yl)acetic acid
CID 11630800
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)acetic acid
CID 162497028
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[4,10-bis(carboxymethyl)-7-ethylsulfanyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 163288691
2-[4,10-bis(carboxymethyl)-7-[hydroxy(phosphoroso)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 87762113
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid (CID 126483355) is 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid is CCC(NC(=O)C(O)[N+]1(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid?
The InChIKey is PUXKHJSXKXNFQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H39N5O16P2/c1-2-21(43(37,38)39,44(40,41)42)22-19(35)20(36)26(14-18(33)34)9-7-24(12-16(29)30)5-3-23(11-15(27)28)4-6-25(8-10-26)13-17(31)32/h20,36H,2-14H2,1H3,(H8-,22,27,28,29,30,31,32,33,34,35,37,38,39,40,41,42)/p+1.
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid has a molecular weight of 680.52 g/mol, XLogP of -4.09, 14 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-7-[2-(1,1-diphosphonopropylamino)-1-hydroxy-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododec-1-yl]acetic acid is sourced from PubChem (CID 126483355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).