CID 16686094

C10H16AlN2O9 — CID 16686094

IUPAC—
SMILESO.O=C(O)CN1CCN(CC(=O)O)CC(=O)O[Al]OC(=O)C1
InChIInChI=1S/C10H16N2O8.Al.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;1H2/q;+2;/p-2
InChIKeyFDYSXVXHKRBPSY-UHFFFAOYSA-L
MW335.23 g/mol
LogP-3.43
Rot. Bonds4

About CID 16686094

CID 16686094 (PubChem CID 16686094) has the molecular formula C10H16AlN2O9 and a molecular weight of 335.23 g/mol.

Molecular Properties

Compound NameCID 16686094
PubChem CID16686094
Molecular FormulaC10H16AlN2O9
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name—
SMILESO.O=C(O)CN1CCN(CC(=O)O)CC(=O)O[Al]OC(=O)C1
InChIInChI=1S/C10H16N2O8.Al.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;1H2/q;+2;/p-2
InChIKeyFDYSXVXHKRBPSY-UHFFFAOYSA-L
XLogP-3.43
TPSA165.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 5-3.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4,10-bis(carboxymethyl)-2-oxo-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
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2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid
CID 71344677
2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
CID 55263568
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-(3-oxopiperidin-1-yl)acetic acid
CID 13171985
2-(4-cyclopropyl-3-oxopiperazin-1-yl)acetic acid
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2-[8,19,22-tris(carboxymethyl)-13,14,27,28,29,30,31,32-octamethyl-3,10,17,24-tetraoxo-2,5,8,11,16,19,22,25-octazatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaen-5-yl]acetic acid
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2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
2-[5,11-bis(carboxymethyl)-3,13-dioxo-2,5,8,11,14-pentazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl]acetic acid
CID 102522219
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 16686094?
The IUPAC name of CID 16686094 (CID 16686094) is not available.
What is the SMILES notation for CID 16686094?
The canonical SMILES for CID 16686094 is O.O=C(O)CN1CCN(CC(=O)O)CC(=O)O[Al]OC(=O)C1.
What is the InChIKey of CID 16686094?
The InChIKey is FDYSXVXHKRBPSY-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.Al.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;1H2/q;+2;/p-2.
What are the key properties of CID 16686094?
CID 16686094 has a molecular weight of 335.23 g/mol, XLogP of -3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16686094 is sourced from PubChem (CID 16686094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).