2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate

C16H32N4O10 — CID 139080706

IUPAC2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate
SMILESO.O.O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28N4O8.2H2O/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);2*1H2
InChIKeyPRBGWOYXVPPHRD-UHFFFAOYSA-N
MW440.45 g/mol
LogP-9.61
Rot. Bonds8

About 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate

2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate (PubChem CID 139080706) has the molecular formula C16H32N4O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate.

Molecular Properties

Compound Name2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate
PubChem CID139080706
Molecular FormulaC16H32N4O10
Molecular Weight440.45 g/mol
Exact Mass440.21
IUPAC Name2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate
SMILESO.O.O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28N4O8.2H2O/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);2*1H2
InChIKeyPRBGWOYXVPPHRD-UHFFFAOYSA-N
XLogP-9.61
TPSA233.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-9.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate?
The IUPAC name of 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate (CID 139080706) is 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate.
What is the SMILES notation for 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate?
The canonical SMILES for 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate is O.O.O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate?
The InChIKey is PRBGWOYXVPPHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8.2H2O/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);2*1H2.
What are the key properties of 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate?
2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate has a molecular weight of 440.45 g/mol, XLogP of -9.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxylatomethyl)-4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododec-1-yl]acetate;dihydrate is sourced from PubChem (CID 139080706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).