1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate

C34H69NO4S — CID 155720071

IUPAC1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCS)OC(=O)CCCCCCCN(CCCCCCCC)C(CO)CO
InChIInChI=1S/C34H69NO4S/c1-3-5-7-9-12-18-24-33(25-19-14-17-23-29-40)39-34(38)26-20-13-11-16-22-28-35(32(30-36)31-37)27-21-15-10-8-6-4-2/h32-33,36-37,40H,3-31H2,1-2H3
InChIKeyMINFVJLDFGESGB-UHFFFAOYSA-N
MW588.00 g/mol
LogP8.89
Rot. Bonds32

About 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate

1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate (PubChem CID 155720071) has the molecular formula C34H69NO4S and a molecular weight of 588.00 g/mol. Its IUPAC name is 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate.

Molecular Properties

Compound Name1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate
PubChem CID155720071
Molecular FormulaC34H69NO4S
Molecular Weight588.00 g/mol
Exact Mass587.49
IUPAC Name1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCS)OC(=O)CCCCCCCN(CCCCCCCC)C(CO)CO
InChIInChI=1S/C34H69NO4S/c1-3-5-7-9-12-18-24-33(25-19-14-17-23-29-40)39-34(38)26-20-13-11-16-22-28-35(32(30-36)31-37)27-21-15-10-8-6-4-2/h32-33,36-37,40H,3-31H2,1-2H3
InChIKeyMINFVJLDFGESGB-UHFFFAOYSA-N
XLogP8.89
TPSA70.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.00
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate with MolForge

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Related Compounds

dodecan-4-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 167389142
hexyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 155278430
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
heptadecan-9-yl hexanoate
CID 163299458
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
4-pentylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(1-hydroxypropan-2-yl)amino]octanoate
CID 168892113
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate?
The IUPAC name of 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate (CID 155720071) is 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate.
What is the SMILES notation for 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate?
The canonical SMILES for 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate is CCCCCCCCC(CCCCCCS)OC(=O)CCCCCCCN(CCCCCCCC)C(CO)CO.
What is the InChIKey of 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate?
The InChIKey is MINFVJLDFGESGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO4S/c1-3-5-7-9-12-18-24-33(25-19-14-17-23-29-40)39-34(38)26-20-13-11-16-22-28-35(32(30-36)31-37)27-21-15-10-8-6-4-2/h32-33,36-37,40H,3-31H2,1-2H3.
What are the key properties of 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate?
1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate has a molecular weight of 588.00 g/mol, XLogP of 8.89, 32 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpentadecan-7-yl 8-[1,3-dihydroxypropan-2-yl(octyl)amino]octanoate is sourced from PubChem (CID 155720071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).