(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium

C22H32N3O6+ — CID 19852953

IUPAC(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)CCCO[N+](=O)[O-])CC(O)COc1cccc2ccccc12
InChIInChI=1S/C22H31N3O6/c1-25(2,14-7-13-23-22(27)12-6-15-31-24(28)29)16-19(26)17-30-21-11-5-9-18-8-3-4-10-20(18)21/h3-5,8-11,19,26H,6-7,12-17H2,1-2H3/p+1
InChIKeyLSWDBMOPXXOWBD-UHFFFAOYSA-O
MW434.51 g/mol
LogP2.15
Rot. Bonds14

About (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium

(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium (PubChem CID 19852953) has the molecular formula C22H32N3O6+ and a molecular weight of 434.51 g/mol. Its IUPAC name is (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
PubChem CID19852953
Molecular FormulaC22H32N3O6+
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)CCCO[N+](=O)[O-])CC(O)COc1cccc2ccccc12
InChIInChI=1S/C22H31N3O6/c1-25(2,14-7-13-23-22(27)12-6-15-31-24(28)29)16-19(26)17-30-21-11-5-9-18-8-3-4-10-20(18)21/h3-5,8-11,19,26H,6-7,12-17H2,1-2H3/p+1
InChIKeyLSWDBMOPXXOWBD-UHFFFAOYSA-O
XLogP2.15
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[[2-hydroxy-3-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]propyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 70380600
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
2-[2-(4-naphthalen-1-yloxybutanoylamino)ethylsulfanyl]acetic acid
CID 119242654
[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-dimethylazanium
CID 7033877
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
N-(4-hydroxypentyl)-2-(2-nitrophenoxy)acetamide
CID 107299515
[5-[2-[[2-hydroxy-3-(4-hydroxy-2,3,5-trimethylphenoxy)propyl]amino]ethylamino]-5-oxopentyl] nitrate
CID 19853071
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
methyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
CID 15578577
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
2-hydroxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-imine oxide
CID 6438998
[4-[2-[[3-[(3,6-dimethyl-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]ethylamino]-4-oxobutyl] nitrate
CID 154361050

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium?
The IUPAC name of (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium (CID 19852953) is (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium.
What is the SMILES notation for (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium?
The canonical SMILES for (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium is C[N+](C)(CCCNC(=O)CCCO[N+](=O)[O-])CC(O)COc1cccc2ccccc12.
What is the InChIKey of (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium?
The InChIKey is LSWDBMOPXXOWBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O6/c1-25(2,14-7-13-23-22(27)12-6-15-31-24(28)29)16-19(26)17-30-21-11-5-9-18-8-3-4-10-20(18)21/h3-5,8-11,19,26H,6-7,12-17H2,1-2H3/p+1.
What are the key properties of (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium?
(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium has a molecular weight of 434.51 g/mol, XLogP of 2.15, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethyl-[3-(4-nitrooxybutanoylamino)propyl]azanium is sourced from PubChem (CID 19852953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).