heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate

C29H60N2O4S — CID 164552008

IUPACheptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCCNS(C)(=O)=O
InChIInChI=1S/C29H60N2O4S/c1-4-6-8-10-13-17-22-28(23-18-14-11-9-7-5-2)35-29(32)24-19-15-12-16-20-25-30-26-21-27-31-36(3,33)34/h28,30-31H,4-27H2,1-3H3
InChIKeyCMIOXRPEBUWVTO-UHFFFAOYSA-N
MW532.88 g/mol
LogP7.27
Rot. Bonds28

About heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate

heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate (PubChem CID 164552008) has the molecular formula C29H60N2O4S and a molecular weight of 532.88 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate
PubChem CID164552008
Molecular FormulaC29H60N2O4S
Molecular Weight532.88 g/mol
Exact Mass532.43
IUPAC Nameheptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCCNS(C)(=O)=O
InChIInChI=1S/C29H60N2O4S/c1-4-6-8-10-13-17-22-28(23-18-14-11-9-7-5-2)35-29(32)24-19-15-12-16-20-25-30-26-21-27-31-36(3,33)34/h28,30-31H,4-27H2,1-3H3
InChIKeyCMIOXRPEBUWVTO-UHFFFAOYSA-N
XLogP7.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
nonan-5-yl octanoate
CID 175395766

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate (CID 164552008) is heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCCNS(C)(=O)=O.
What is the InChIKey of heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate?
The InChIKey is CMIOXRPEBUWVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O4S/c1-4-6-8-10-13-17-22-28(23-18-14-11-9-7-5-2)35-29(32)24-19-15-12-16-20-25-30-26-21-27-31-36(3,33)34/h28,30-31H,4-27H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate?
heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate has a molecular weight of 532.88 g/mol, XLogP of 7.27, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate is sourced from PubChem (CID 164552008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).