undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate

C30H60N2O4 — CID 166474760

IUPACundecyl 10-[4-nitrobutyl(pentyl)amino]decanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCCN(CCCCC)CCCC[N+](=O)[O-]
InChIInChI=1S/C30H60N2O4/c1-3-5-7-8-9-10-14-17-23-29-36-30(33)24-18-15-12-11-13-16-20-26-31(25-19-6-4-2)27-21-22-28-32(34)35/h3-29H2,1-2H3
InChIKeyZCAMBTDBYTWMJP-UHFFFAOYSA-N
MW512.82 g/mol
LogP8.73
Rot. Bonds29

About undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate

undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate (PubChem CID 166474760) has the molecular formula C30H60N2O4 and a molecular weight of 512.82 g/mol. Its IUPAC name is undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate.

Molecular Properties

Compound Nameundecyl 10-[4-nitrobutyl(pentyl)amino]decanoate
PubChem CID166474760
Molecular FormulaC30H60N2O4
Molecular Weight512.82 g/mol
Exact Mass512.46
IUPAC Nameundecyl 10-[4-nitrobutyl(pentyl)amino]decanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCCN(CCCCC)CCCC[N+](=O)[O-]
InChIInChI=1S/C30H60N2O4/c1-3-5-7-8-9-10-14-17-23-29-36-30(33)24-18-15-12-11-13-16-20-26-31(25-19-6-4-2)27-21-22-28-32(34)35/h3-29H2,1-2H3
InChIKeyZCAMBTDBYTWMJP-UHFFFAOYSA-N
XLogP8.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
octyl decanoate
CID 175814959

Frequently Asked Questions

What is the IUPAC name of undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate?
The IUPAC name of undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate (CID 166474760) is undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate.
What is the SMILES notation for undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate?
The canonical SMILES for undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate is CCCCCCCCCCCOC(=O)CCCCCCCCCN(CCCCC)CCCC[N+](=O)[O-].
What is the InChIKey of undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate?
The InChIKey is ZCAMBTDBYTWMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O4/c1-3-5-7-8-9-10-14-17-23-29-36-30(33)24-18-15-12-11-13-16-20-26-31(25-19-6-4-2)27-21-22-28-32(34)35/h3-29H2,1-2H3.
What are the key properties of undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate?
undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate has a molecular weight of 512.82 g/mol, XLogP of 8.73, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 10-[4-nitrobutyl(pentyl)amino]decanoate is sourced from PubChem (CID 166474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).