CID 58262349

C12H22N3O4 — CID 58262349

IUPAC—
SMILES[CH]N([CH]CCCCN)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22N3O4/c1-14(6-4-2-3-5-13)7-8-15(9-11(16)17)10-12(18)19/h1,6H,2-5,7-10,13H2,(H,16,17)(H,18,19)
InChIKeyNXMUZTVQDQHKFU-UHFFFAOYSA-N
MW272.32 g/mol
LogP-0.28
Rot. Bonds12

About CID 58262349

CID 58262349 (PubChem CID 58262349) has the molecular formula C12H22N3O4 and a molecular weight of 272.32 g/mol.

Molecular Properties

Compound NameCID 58262349
PubChem CID58262349
Molecular FormulaC12H22N3O4
Molecular Weight272.32 g/mol
Exact Mass272.16
IUPAC Name—
SMILES[CH]N([CH]CCCCN)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H22N3O4/c1-14(6-4-2-3-5-13)7-8-15(9-11(16)17)10-12(18)19/h1,6H,2-5,7-10,13H2,(H,16,17)(H,18,19)
InChIKeyNXMUZTVQDQHKFU-UHFFFAOYSA-N
XLogP-0.28
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
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dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[bis(2-aminoethyl)amino]acetic acid
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(2S)-6-amino-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]hexanoic acid
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azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 173118164

Frequently Asked Questions

What is the IUPAC name of CID 58262349?
The IUPAC name of CID 58262349 (CID 58262349) is not available.
What is the SMILES notation for CID 58262349?
The canonical SMILES for CID 58262349 is [CH]N([CH]CCCCN)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of CID 58262349?
The InChIKey is NXMUZTVQDQHKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O4/c1-14(6-4-2-3-5-13)7-8-15(9-11(16)17)10-12(18)19/h1,6H,2-5,7-10,13H2,(H,16,17)(H,18,19).
What are the key properties of CID 58262349?
CID 58262349 has a molecular weight of 272.32 g/mol, XLogP of -0.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58262349 is sourced from PubChem (CID 58262349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).