carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium

C7H16N3O3+ — CID 59006147

IUPACcarboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium
SMILESCNC(=O)NC[N+](C)(C)CC(=O)O
InChIInChI=1S/C7H15N3O3/c1-8-7(13)9-5-10(2,3)4-6(11)12/h4-5H2,1-3H3,(H2-,8,9,11,12,13)/p+1
InChIKeyNSBVGBCBPWCVTK-UHFFFAOYSA-O
MW190.22 g/mol
LogP-0.97
Rot. Bonds4

About carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium

carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium (PubChem CID 59006147) has the molecular formula C7H16N3O3+ and a molecular weight of 190.22 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium
PubChem CID59006147
Molecular FormulaC7H16N3O3+
Molecular Weight190.22 g/mol
Exact Mass190.12
IUPAC Namecarboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium
SMILESCNC(=O)NC[N+](C)(C)CC(=O)O
InChIInChI=1S/C7H15N3O3/c1-8-7(13)9-5-10(2,3)4-6(11)12/h4-5H2,1-3H3,(H2-,8,9,11,12,13)/p+1
InChIKeyNSBVGBCBPWCVTK-UHFFFAOYSA-O
XLogP-0.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium (CID 59006147) is carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium is CNC(=O)NC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium?
The InChIKey is NSBVGBCBPWCVTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15N3O3/c1-8-7(13)9-5-10(2,3)4-6(11)12/h4-5H2,1-3H3,(H2-,8,9,11,12,13)/p+1.
What are the key properties of carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium?
carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium has a molecular weight of 190.22 g/mol, XLogP of -0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[(methylcarbamoylamino)methyl]azanium is sourced from PubChem (CID 59006147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).