2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)

C19H35N7O4 — CID 175133607

IUPAC2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)
SMILESCCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.NC(CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/2C7H14N3.C5H9NO4/c2*1-3-7(8)10-5-4-9(2)6-10;6-3(5(9)10)1-2-4(7)8/h2*4-7H,3,8H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyKXVDUBHDQLGTQS-UHFFFAOYSA-L
MW425.53 g/mol
LogP-3.05
Rot. Bonds8

About 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)

2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine) (PubChem CID 175133607) has the molecular formula C19H35N7O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine).

Molecular Properties

Compound Name2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)
PubChem CID175133607
Molecular FormulaC19H35N7O4
Molecular Weight425.53 g/mol
Exact Mass425.28
IUPAC Name2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)
SMILESCCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.NC(CCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/2C7H14N3.C5H9NO4/c2*1-3-7(8)10-5-4-9(2)6-10;6-3(5(9)10)1-2-4(7)8/h2*4-7H,3,8H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyKXVDUBHDQLGTQS-UHFFFAOYSA-L
XLogP-3.05
TPSA175.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 5-3.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
CID 175597927
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480
(2S)-2-aminopentanedioate;manganese(2+)
CID 10442757
diazanium;2-aminopentanedioate
CID 22497325
copper (2S)-2-aminopentanedioate
CID 87093217
(2S)-2-aminopentanedioate;nickel(2+)
CID 87532151
(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
tris((2S)-2-aminopentanedioate);bis(cerium(3+))
CID 160944724
strontium;(2R)-2-aminopentanedioate;hydrate
CID 141288425
strontium;(2S)-2-aminopentanedioate;pentahydrate
CID 172813696
calcium;bis((2S)-2-aminopentanedioate);hydride
CID 139033629

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)?
The IUPAC name of 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine) (CID 175133607) is 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine).
What is the SMILES notation for 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)?
The canonical SMILES for 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine) is CCC(N)n1cc[n+](C)c1.CCC(N)n1cc[n+](C)c1.NC(CCC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)?
The InChIKey is KXVDUBHDQLGTQS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H14N3.C5H9NO4/c2*1-3-7(8)10-5-4-9(2)6-10;6-3(5(9)10)1-2-4(7)8/h2*4-7H,3,8H2,1-2H3;3H,1-2,6H2,(H,7,8)(H,9,10)/q2*+1;/p-2.
What are the key properties of 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)?
2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine) has a molecular weight of 425.53 g/mol, XLogP of -3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine) is sourced from PubChem (CID 175133607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).