3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium

C18H42N4O2+2 — CID 57143385

IUPAC3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
SMILESCC(C)(C)OC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCCN
InChIInChI=1S/C18H41N4O2/c1-18(2,3)24-17(23)20-12-9-14-22(6,7)16-10-15-21(4,5)13-8-11-19/h8-16,19H2,1-7H3/q+1/p+1
InChIKeyIWWISCVPCNWAOG-UHFFFAOYSA-O
MW346.56 g/mol
LogP1.79
Rot. Bonds11

About 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium

3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium (PubChem CID 57143385) has the molecular formula C18H42N4O2+2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
PubChem CID57143385
Molecular FormulaC18H42N4O2+2
Molecular Weight346.56 g/mol
Exact Mass346.33
IUPAC Name3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium
SMILESCC(C)(C)OC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCCN
InChIInChI=1S/C18H41N4O2/c1-18(2,3)24-17(23)20-12-9-14-22(6,7)16-10-15-21(4,5)13-8-11-19/h8-16,19H2,1-7H3/q+1/p+1
InChIKeyIWWISCVPCNWAOG-UHFFFAOYSA-O
XLogP1.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]butyl-dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 89125082
bis(3-aminopropyl)-[3-[3-aminopropyl-[3-(methylamino)propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azaniumyl]propyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium
CID 89075859
[2-(3-aminopropylamino)-2-oxoethyl]-trimethylazanium;trimethyl-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-2-oxoethyl]azanium;diiodide;hydrochloride
CID 166463723
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
3-aminopropyl-methyl-[(2-methylpropan-2-yl)oxycarbonyl]-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]azanium
CID 90040665
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-(10-amino-5,5,8,8-tetramethyldecyl)carbamate
CID 169146336
N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
CID 157413343

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium?
The IUPAC name of 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium (CID 57143385) is 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium?
The canonical SMILES for 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium is CC(C)(C)OC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCCN.
What is the InChIKey of 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium?
The InChIKey is IWWISCVPCNWAOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H41N4O2/c1-18(2,3)24-17(23)20-12-9-14-22(6,7)16-10-15-21(4,5)13-8-11-19/h8-16,19H2,1-7H3/q+1/p+1.
What are the key properties of 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium?
3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium has a molecular weight of 346.56 g/mol, XLogP of 1.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[3-[dimethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azaniumyl]propyl]-dimethylazanium is sourced from PubChem (CID 57143385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).