3-aminopropyl-(carboxymethylamino)-dimethylazanium

C7H18N3O2+ — CID 23042582

IUPAC3-aminopropyl-(carboxymethylamino)-dimethylazanium
SMILESC[N+](C)(CCCN)NCC(=O)O
InChIInChI=1S/C7H17N3O2/c1-10(2,5-3-4-8)9-6-7(11)12/h9H,3-6,8H2,1-2H3/p+1
InChIKeyHKXDLCLRFCERIH-UHFFFAOYSA-O
MW176.24 g/mol
LogP-1.00
Rot. Bonds6

About 3-aminopropyl-(carboxymethylamino)-dimethylazanium

3-aminopropyl-(carboxymethylamino)-dimethylazanium (PubChem CID 23042582) has the molecular formula C7H18N3O2+ and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-aminopropyl-(carboxymethylamino)-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-(carboxymethylamino)-dimethylazanium
PubChem CID23042582
Molecular FormulaC7H18N3O2+
Molecular Weight176.24 g/mol
Exact Mass176.14
IUPAC Name3-aminopropyl-(carboxymethylamino)-dimethylazanium
SMILESC[N+](C)(CCCN)NCC(=O)O
InChIInChI=1S/C7H17N3O2/c1-10(2,5-3-4-8)9-6-7(11)12/h9H,3-6,8H2,1-2H3/p+1
InChIKeyHKXDLCLRFCERIH-UHFFFAOYSA-O
XLogP-1.00
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-aminobutyl-(carboxymethyl)-dimethylazanium
CID 151662160
butane-1,4-diamine;propanoic acid;hydrofluoride
CID 174574728
acetic acid;propane-1,3-diamine
CID 158444659
2-(7-aminoheptanoylamino)acetic acid
CID 18934956
(2R)-5-amino-2-(carboxymethylamino)pentanoic acid
CID 22810355
3-aminopropyl-dimethyl-prop-2-enoylazanium
CID 87384189
acetic acid;alumane;propane-1,3-diamine
CID 173265651
bis(3-aminopropyl)-[4-[bis(3-aminopropyl)-methylazaniumyl]butyl]-methylazanium
CID 140942989
3-aminopropyl(trimethyl)azanium;hydrochloride
CID 173485800
3-aminopropyl(trimethyl)azanium;2,2,2-trifluoroacetate
CID 140851931
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
3-aminopropyl-(3-hydroxypropyl)-dimethylazanium;docosanoic acid;chloride
CID 159241538

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-(carboxymethylamino)-dimethylazanium?
The IUPAC name of 3-aminopropyl-(carboxymethylamino)-dimethylazanium (CID 23042582) is 3-aminopropyl-(carboxymethylamino)-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-(carboxymethylamino)-dimethylazanium?
The canonical SMILES for 3-aminopropyl-(carboxymethylamino)-dimethylazanium is C[N+](C)(CCCN)NCC(=O)O.
What is the InChIKey of 3-aminopropyl-(carboxymethylamino)-dimethylazanium?
The InChIKey is HKXDLCLRFCERIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17N3O2/c1-10(2,5-3-4-8)9-6-7(11)12/h9H,3-6,8H2,1-2H3/p+1.
What are the key properties of 3-aminopropyl-(carboxymethylamino)-dimethylazanium?
3-aminopropyl-(carboxymethylamino)-dimethylazanium has a molecular weight of 176.24 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-(carboxymethylamino)-dimethylazanium is sourced from PubChem (CID 23042582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).