(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium

C18H34N2O6P+ — CID 170121017

IUPAC(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
SMILESCC(C)CC(N)[N+](C)(C)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H33N2O6P/c1-14(2)12-18(19)20(3,4)9-11-26-27(23,24)25-10-5-6-15-7-8-16(21)17(22)13-15/h7-8,13-14,18H,5-6,9-12,19H2,1-4H3,(H2-,21,22,23,24)/p+1
InChIKeyBHNZQEKOIWMJBP-UHFFFAOYSA-O
MW405.45 g/mol
LogP2.57
Rot. Bonds12

About (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium

(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium (PubChem CID 170121017) has the molecular formula C18H34N2O6P+ and a molecular weight of 405.45 g/mol. Its IUPAC name is (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Name(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
PubChem CID170121017
Molecular FormulaC18H34N2O6P+
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC Name(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
SMILESCC(C)CC(N)[N+](C)(C)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H33N2O6P/c1-14(2)12-18(19)20(3,4)9-11-26-27(23,24)25-10-5-6-15-7-8-16(21)17(22)13-15/h7-8,13-14,18H,5-6,9-12,19H2,1-4H3,(H2-,21,22,23,24)/p+1
InChIKeyBHNZQEKOIWMJBP-UHFFFAOYSA-O
XLogP2.57
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-bis(hydroxymethyl)-methylazanium
CID 130295397
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-ethyl-dimethylazanium
CID 140801229
tris(aminomethyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]azanium
CID 130294920
2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl-tris(sulfanylmethyl)azanium
CID 130295399
3-(3,4-dihydroxyphenyl)propyl 2-[3-(3,4-dihydroxyphenyl)propyl-dimethylazaniumyl]ethyl phosphate
CID 145286119
butyl-[2-[3-(3,4-dihydroxyphenyl)propoxy-methoxyphosphoryl]oxyethyl]-dimethylazanium
CID 145286118
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
CID 164941050
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
The IUPAC name of (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium (CID 170121017) is (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium.
What is the SMILES notation for (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
The canonical SMILES for (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium is CC(C)CC(N)[N+](C)(C)CCOP(=O)(O)OCCCc1ccc(O)c(O)c1.
What is the InChIKey of (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
The InChIKey is BHNZQEKOIWMJBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H33N2O6P/c1-14(2)12-18(19)20(3,4)9-11-26-27(23,24)25-10-5-6-15-7-8-16(21)17(22)13-15/h7-8,13-14,18H,5-6,9-12,19H2,1-4H3,(H2-,21,22,23,24)/p+1.
What are the key properties of (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium?
(1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium has a molecular weight of 405.45 g/mol, XLogP of 2.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methylbutyl)-[2-[3-(3,4-dihydroxyphenyl)propoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 170121017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).