diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate

C48H93NO4 — CID 164814086

IUPACdiheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCC(CCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC1CCCN1C
InChIInChI=1S/C48H93NO4/c1-6-10-14-18-22-26-32-45(33-27-23-19-15-11-7-2)52-47(50)40-37-43(36-39-44-31-30-42-49(44)5)38-41-48(51)53-46(34-28-24-20-16-12-8-3)35-29-25-21-17-13-9-4/h43-46H,6-42H2,1-5H3
InChIKeyZATPMPPDJFXPNS-UHFFFAOYSA-N
MW748.27 g/mol
LogP14.86
Rot. Bonds39

About diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate

diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate (PubChem CID 164814086) has the molecular formula C48H93NO4 and a molecular weight of 748.27 g/mol. Its IUPAC name is diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate.

Molecular Properties

Compound Namediheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate
PubChem CID164814086
Molecular FormulaC48H93NO4
Molecular Weight748.27 g/mol
Exact Mass747.71
IUPAC Namediheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCC(CCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC1CCCN1C
InChIInChI=1S/C48H93NO4/c1-6-10-14-18-22-26-32-45(33-27-23-19-15-11-7-2)52-47(50)40-37-43(36-39-44-31-30-42-49(44)5)38-41-48(51)53-46(34-28-24-20-16-12-8-3)35-29-25-21-17-13-9-4/h43-46H,6-42H2,1-5H3
InChIKeyZATPMPPDJFXPNS-UHFFFAOYSA-N
XLogP14.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.27
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]icosanoate
CID 175359462
1,3-dihydroxypropan-2-yl 4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]hexadecanoate
CID 175155404
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
undecan-5-yl 8-(1-methylpiperidin-2-yl)heptadecanoate
CID 140912964
[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate
CID 121330970
[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663865
[(3R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxotetradecan-3-yl] tetradecanoate
CID 68767212
undecan-6-yl octadecanoate
CID 164901581
heptadecan-9-yl hexanoate
CID 163299458
1-methyl-2-tetradecylpyrrolidine
CID 24796983
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate?
The IUPAC name of diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate (CID 164814086) is diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate.
What is the SMILES notation for diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate?
The canonical SMILES for diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCC(CCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC1CCCN1C.
What is the InChIKey of diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate?
The InChIKey is ZATPMPPDJFXPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO4/c1-6-10-14-18-22-26-32-45(33-27-23-19-15-11-7-2)52-47(50)40-37-43(36-39-44-31-30-42-49(44)5)38-41-48(51)53-46(34-28-24-20-16-12-8-3)35-29-25-21-17-13-9-4/h43-46H,6-42H2,1-5H3.
What are the key properties of diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate?
diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate has a molecular weight of 748.27 g/mol, XLogP of 14.86, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diheptadecan-9-yl 4-[2-(1-methylpyrrolidin-2-yl)ethyl]heptanedioate is sourced from PubChem (CID 164814086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).