[3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium

C14H31N4O4+ — CID 20680267

IUPAC[3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium
SMILESC[N+](C)(CO)CC(O)CN(CN)CNC(=O)CCCCC=O
InChIInChI=1S/C14H30N4O4/c1-18(2,12-20)9-13(21)8-17(10-15)11-16-14(22)6-4-3-5-7-19/h7,13,20-21H,3-6,8-12,15H2,1-2H3/p+1
InChIKeyBTCMMHLXYRGHIF-UHFFFAOYSA-O
MW319.43 g/mol
LogP-1.58
Rot. Bonds13

About [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium

[3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium (PubChem CID 20680267) has the molecular formula C14H31N4O4+ and a molecular weight of 319.43 g/mol. Its IUPAC name is [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium.

Molecular Properties

Compound Name[3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium
PubChem CID20680267
Molecular FormulaC14H31N4O4+
Molecular Weight319.43 g/mol
Exact Mass319.23
IUPAC Name[3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium
SMILESC[N+](C)(CO)CC(O)CN(CN)CNC(=O)CCCCC=O
InChIInChI=1S/C14H30N4O4/c1-18(2,12-20)9-13(21)8-17(10-15)11-16-14(22)6-4-3-5-7-19/h7,13,20-21H,3-6,8-12,15H2,1-2H3/p+1
InChIKeyBTCMMHLXYRGHIF-UHFFFAOYSA-O
XLogP-1.58
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium with MolForge

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Related Compounds

hydroxymethyl-[2-hydroxy-3-[methylaminomethyl-[(3-oxobutanoylamino)methyl]amino]propyl]-dimethylazanium
CID 20709167
ethyl-[3-[2-(hexanoylamino)ethyl-propylamino]-2-hydroxypropyl]-dimethylazanium;[3-[2-(hexan-3-yloxyamino)ethyl-propylamino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium;molecular chlorine
CID 161080082
8-hydroxy-6-oxononanal
CID 91579516
N-(10-aminodecyl)-10-oxodecanamide
CID 174322290
N-[[bis(2-hydroxybutyl)amino]methyl]butanamide
CID 59360326
N-(9-aminononyl)-9-oxononanamide
CID 174335255
6-(methylamino)-N-(6-oxohexyl)hexanamide
CID 134554361
2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
CID 101286155
N-(2-aminoethyl)-4-[2-[bis[4-(2-aminoethylamino)-4-oxobutyl]amino]ethyl-(4-oxobutyl)amino]butanamide;N'-methylethane-1,2-diamine
CID 144623908
4-amino-N-(4-oxobutyl)butanamide
CID 123471049
6-oxo-N-pentylhexanamide
CID 90124095
4-amino-N-(6-oxohexyl)butanamide
CID 155175150

Frequently Asked Questions

What is the IUPAC name of [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium?
The IUPAC name of [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium (CID 20680267) is [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium.
What is the SMILES notation for [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium?
The canonical SMILES for [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium is C[N+](C)(CO)CC(O)CN(CN)CNC(=O)CCCCC=O.
What is the InChIKey of [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium?
The InChIKey is BTCMMHLXYRGHIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H30N4O4/c1-18(2,12-20)9-13(21)8-17(10-15)11-16-14(22)6-4-3-5-7-19/h7,13,20-21H,3-6,8-12,15H2,1-2H3/p+1.
What are the key properties of [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium?
[3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium has a molecular weight of 319.43 g/mol, XLogP of -1.58, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[aminomethyl-[(6-oxohexanoylamino)methyl]amino]-2-hydroxypropyl]-(hydroxymethyl)-dimethylazanium is sourced from PubChem (CID 20680267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).