[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate

C48H93NO9 — CID 169026426

IUPAC[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
SMILESCCCCCC(CCCCC)CCOC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)OC(CCCCC)CCCCC)OC(=O)OCCN(C)C
InChIInChI=1S/C48H93NO9/c1-7-11-23-31-43(32-24-12-8-2)37-41-55-46(50)53-39-29-21-17-15-19-27-35-45(58-48(52)56-42-38-49(5)6)36-28-20-16-18-22-30-40-54-47(51)57-44(33-25-13-9-3)34-26-14-10-4/h43-45H,7-42H2,1-6H3
InChIKeyCXIZSRZUHFOHSE-UHFFFAOYSA-N
MW828.27 g/mol
LogP14.53
Rot. Bonds42

About [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate

[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate (PubChem CID 169026426) has the molecular formula C48H93NO9 and a molecular weight of 828.27 g/mol. Its IUPAC name is [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate.

Molecular Properties

Compound Name[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
PubChem CID169026426
Molecular FormulaC48H93NO9
Molecular Weight828.27 g/mol
Exact Mass827.69
IUPAC Name[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
SMILESCCCCCC(CCCCC)CCOC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)OC(CCCCC)CCCCC)OC(=O)OCCN(C)C
InChIInChI=1S/C48H93NO9/c1-7-11-23-31-43(32-24-12-8-2)37-41-55-46(50)53-39-29-21-17-15-19-27-35-45(58-48(52)56-42-38-49(5)6)36-28-20-16-18-22-30-40-54-47(51)57-44(33-25-13-9-3)34-26-14-10-4/h43-45H,7-42H2,1-6H3
InChIKeyCXIZSRZUHFOHSE-UHFFFAOYSA-N
XLogP14.53
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.27
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-(methoxymethyl)-8-octanoyloxyoctanoate
CID 166955048

Frequently Asked Questions

What is the IUPAC name of [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate?
The IUPAC name of [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate (CID 169026426) is [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate.
What is the SMILES notation for [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate?
The canonical SMILES for [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate is CCCCCC(CCCCC)CCOC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)OC(CCCCC)CCCCC)OC(=O)OCCN(C)C.
What is the InChIKey of [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate?
The InChIKey is CXIZSRZUHFOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO9/c1-7-11-23-31-43(32-24-12-8-2)37-41-55-46(50)53-39-29-21-17-15-19-27-35-45(58-48(52)56-42-38-49(5)6)36-28-20-16-18-22-30-40-54-47(51)57-44(33-25-13-9-3)34-26-14-10-4/h43-45H,7-42H2,1-6H3.
What are the key properties of [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate?
[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate has a molecular weight of 828.27 g/mol, XLogP of 14.53, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate is sourced from PubChem (CID 169026426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).