dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate

C47H89NO5S — CID 174256020

IUPACdipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SC1CCCN(C)CC1
InChIInChI=1S/C47H89NO5S/c1-6-10-14-18-22-31-42(32-23-19-15-11-7-2)52-45(49)36-26-29-41(47(51)54-44-35-28-39-48(5)40-38-44)30-27-37-46(50)53-43(33-24-20-16-12-8-3)34-25-21-17-13-9-4/h41-44H,6-40H2,1-5H3
InChIKeyNCUJFLZXGRPTRP-UHFFFAOYSA-N
MW780.30 g/mol
LogP13.95
Rot. Bonds36

About dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate

dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate (PubChem CID 174256020) has the molecular formula C47H89NO5S and a molecular weight of 780.30 g/mol. Its IUPAC name is dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate.

Molecular Properties

Compound Namedipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate
PubChem CID174256020
Molecular FormulaC47H89NO5S
Molecular Weight780.30 g/mol
Exact Mass779.65
IUPAC Namedipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SC1CCCN(C)CC1
InChIInChI=1S/C47H89NO5S/c1-6-10-14-18-22-31-42(32-23-19-15-11-7-2)52-45(49)36-26-29-41(47(51)54-44-35-28-39-48(5)40-38-44)30-27-37-46(50)53-43(33-24-20-16-12-8-3)34-25-21-17-13-9-4/h41-44H,6-40H2,1-5H3
InChIKeyNCUJFLZXGRPTRP-UHFFFAOYSA-N
XLogP13.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.30
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dipentadecan-8-yl 5-[2-(1-ethylpiperidin-4-yl)sulfanyl-2-oxoethyl]nonanedioate
CID 167167924
pentadecan-8-yl 4-[(1-ethylpiperidin-4-yl)sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875542
3-(hydroxysulfanylmethyl)-1-methylpiperidine;pentadecan-8-yl 4-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875712
pentadecan-8-yl 4-[[1-(cyclopropylmethyl)piperidin-4-yl]sulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875539
diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate
CID 164814086
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
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

Frequently Asked Questions

What is the IUPAC name of dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate?
The IUPAC name of dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate (CID 174256020) is dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate.
What is the SMILES notation for dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate?
The canonical SMILES for dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate is CCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SC1CCCN(C)CC1.
What is the InChIKey of dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate?
The InChIKey is NCUJFLZXGRPTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89NO5S/c1-6-10-14-18-22-31-42(32-23-19-15-11-7-2)52-45(49)36-26-29-41(47(51)54-44-35-28-39-48(5)40-38-44)30-27-37-46(50)53-43(33-24-20-16-12-8-3)34-25-21-17-13-9-4/h41-44H,6-40H2,1-5H3.
What are the key properties of dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate?
dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate has a molecular weight of 780.30 g/mol, XLogP of 13.95, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipentadecan-8-yl 5-(1-methylazepan-4-yl)sulfanylcarbonylnonanedioate is sourced from PubChem (CID 174256020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).