3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium

C8H18N3O3+ — CID 134504205

IUPAC3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(N)=O)CC(=O)O
InChIInChI=1S/C8H17N3O3/c1-11(2,6-7(12)13)5-3-4-10-8(9)14/h3-6H2,1-2H3,(H3-,9,10,12,13,14)/p+1
InChIKeyDBAHYYAHLAZNLQ-UHFFFAOYSA-O
MW204.25 g/mol
LogP-0.79
Rot. Bonds6

About 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium

3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium (PubChem CID 134504205) has the molecular formula C8H18N3O3+ and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium
PubChem CID134504205
Molecular FormulaC8H18N3O3+
Molecular Weight204.25 g/mol
Exact Mass204.13
IUPAC Name3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(N)=O)CC(=O)O
InChIInChI=1S/C8H17N3O3/c1-11(2,6-7(12)13)5-3-4-10-8(9)14/h3-6H2,1-2H3,(H3-,9,10,12,13,14)/p+1
InChIKeyDBAHYYAHLAZNLQ-UHFFFAOYSA-O
XLogP-0.79
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
4-aminobutyl-(carboxymethyl)-dimethylazanium
CID 151662160
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azanium
CID 14496536
carboxymethyl-(10-hydroxydecyl)-dimethylazanium
CID 54427738
carboxymethyl-docosyl-dimethylazanium
CID 21149404
carboxymethyl-dimethyl-[3-[[(Z)-2,2,4,4,7,7,9,9-octamethyldec-5-enoyl]amino]propyl]azanium
CID 145481720
carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium
CID 101240916
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
butylurea;silicic acid
CID 86735760
carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium
CID 20671748
carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
CID 57255272

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium (CID 134504205) is 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CCCNC(N)=O)CC(=O)O.
What is the InChIKey of 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium?
The InChIKey is DBAHYYAHLAZNLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3O3/c1-11(2,6-7(12)13)5-3-4-10-8(9)14/h3-6H2,1-2H3,(H3-,9,10,12,13,14)/p+1.
What are the key properties of 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium?
3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium has a molecular weight of 204.25 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 134504205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).