1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol

C37H77NO3 — CID 139478611

IUPAC1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol
SMILESCCCCCCCCCN(CCCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C37H77NO3/c1-4-7-10-13-16-21-26-32-38(34-28-35-39)33-27-22-17-20-25-31-37(40)41-36(29-23-18-14-11-8-5-2)30-24-19-15-12-9-6-3/h36-37,39-40H,4-35H2,1-3H3
InChIKeyTYNHHQRRCGVDAQ-UHFFFAOYSA-N
MW584.03 g/mol
LogP10.97
Rot. Bonds35

About 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol

1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol (PubChem CID 139478611) has the molecular formula C37H77NO3 and a molecular weight of 584.03 g/mol. Its IUPAC name is 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol.

Molecular Properties

Compound Name1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol
PubChem CID139478611
Molecular FormulaC37H77NO3
Molecular Weight584.03 g/mol
Exact Mass583.59
IUPAC Name1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol
SMILESCCCCCCCCCN(CCCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C37H77NO3/c1-4-7-10-13-16-21-26-32-38(34-28-35-39)33-27-22-17-20-25-31-37(40)41-36(29-23-18-14-11-8-5-2)30-24-19-15-12-9-6-3/h36-37,39-40H,4-35H2,1-3H3
InChIKeyTYNHHQRRCGVDAQ-UHFFFAOYSA-N
XLogP10.97
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.03
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
3-[decyl(propyl)amino]propan-1-ol
CID 13122229
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
6-[hexadecyl(6-hydroxyhexyl)amino]hexan-1-ol
CID 154641692
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007
N,N-didodecyldodecan-1-amine;hexan-1-ol
CID 90010873
13-[13-hydroxytridecyl(tetradecyl)amino]tridecan-1-ol
CID 102118025
10-[hexyl(10-hydroxydecyl)amino]decan-1-ol
CID 102117974
12-[12-hydroxydodecyl(octyl)amino]dodecan-1-ol
CID 102117988
5-(dihexylamino)pentan-1-ol
CID 22218544

Frequently Asked Questions

What is the IUPAC name of 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol?
The IUPAC name of 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol (CID 139478611) is 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol.
What is the SMILES notation for 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol?
The canonical SMILES for 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol is CCCCCCCCCN(CCCO)CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol?
The InChIKey is TYNHHQRRCGVDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77NO3/c1-4-7-10-13-16-21-26-32-38(34-28-35-39)33-27-22-17-20-25-31-37(40)41-36(29-23-18-14-11-8-5-2)30-24-19-15-12-9-6-3/h36-37,39-40H,4-35H2,1-3H3.
What are the key properties of 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol?
1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol has a molecular weight of 584.03 g/mol, XLogP of 10.97, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecan-9-yloxy-8-[3-hydroxypropyl(nonyl)amino]octan-1-ol is sourced from PubChem (CID 139478611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).