[4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium

C23H48N4O4 — CID 136734254

IUPAC[4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium
SMILESCCCCCCCCCCCCCCCCOC(=O)CCN(CCCCN)[N+]([O-])=NO
InChIInChI=1S/C23H48N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-31-23(28)18-21-26(27(30)25-29)20-16-15-19-24/h29H,2-22,24H2,1H3
InChIKeySACCATCTLRTTAA-UHFFFAOYSA-N
MW444.66 g/mol
LogP5.71
Rot. Bonds23

About [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium

[4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium (PubChem CID 136734254) has the molecular formula C23H48N4O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name[4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium
PubChem CID136734254
Molecular FormulaC23H48N4O4
Molecular Weight444.66 g/mol
Exact Mass444.37
IUPAC Name[4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium
SMILESCCCCCCCCCCCCCCCCOC(=O)CCN(CCCCN)[N+]([O-])=NO
InChIInChI=1S/C23H48N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-31-23(28)18-21-26(27(30)25-29)20-16-15-19-24/h29H,2-22,24H2,1H3
InChIKeySACCATCTLRTTAA-UHFFFAOYSA-N
XLogP5.71
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
(Z)-[butyl(2-propanoyloxyethyl)amino]-hydroxyimino-oxidoazanium
CID 172942386
dodecyl 4-aminobutanoate
CID 71385737
6-aminohexyl butanoate
CID 15683407
pentyl 4-aminobutanoate
CID 14697328
dodecyl 3-(dimethylamino)propanoate
CID 11483031
octyl 3-aminopropanoate;hydrochloride
CID 173393352
butyl 7-aminoheptanoate
CID 20502898
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium?
The IUPAC name of [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium (CID 136734254) is [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium.
What is the SMILES notation for [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium?
The canonical SMILES for [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium is CCCCCCCCCCCCCCCCOC(=O)CCN(CCCCN)[N+]([O-])=NO.
What is the InChIKey of [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium?
The InChIKey is SACCATCTLRTTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-31-23(28)18-21-26(27(30)25-29)20-16-15-19-24/h29H,2-22,24H2,1H3.
What are the key properties of [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium?
[4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium has a molecular weight of 444.66 g/mol, XLogP of 5.71, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-aminobutyl-(3-hexadecoxy-3-oxopropyl)amino]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 136734254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).