3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate

C39H75NO3 — CID 156666470

IUPAC3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C39H75NO3/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-38(43-39(41)42-37-33-36-40(3)4)34-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h13,15,19-20,38H,5-12,14,16-18,21-37H2,1-4H3/b15-13-,20-19-
InChIKeyQXUFRXUXQYQYSR-SESCJMQFSA-N
MW606.03 g/mol
LogP12.75
Rot. Bonds33

About 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate

3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate (PubChem CID 156666470) has the molecular formula C39H75NO3 and a molecular weight of 606.03 g/mol. Its IUPAC name is 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate.

Molecular Properties

Compound Name3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
PubChem CID156666470
Molecular FormulaC39H75NO3
Molecular Weight606.03 g/mol
Exact Mass605.57
IUPAC Name3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)OCCCN(C)C
InChIInChI=1S/C39H75NO3/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-38(43-39(41)42-37-33-36-40(3)4)34-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h13,15,19-20,38H,5-12,14,16-18,21-37H2,1-4H3/b15-13-,20-19-
InChIKeyQXUFRXUXQYQYSR-SESCJMQFSA-N
XLogP12.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.03
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate with MolForge

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Related Compounds

3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
3-(dimethylamino)propyl 1-[(9Z,12Z)-octadeca-9,12-dienoxy]icosan-2-yl carbonate
CID 155018712
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
CID 175912089
[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
CID 167133573
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
CID 54671209
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate?
The IUPAC name of 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate (CID 156666470) is 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate.
What is the SMILES notation for 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate?
The canonical SMILES for 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate is CCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate?
The InChIKey is QXUFRXUXQYQYSR-SESCJMQFSA-N. The full InChI is InChI=1S/C39H75NO3/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-38(43-39(41)42-37-33-36-40(3)4)34-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h13,15,19-20,38H,5-12,14,16-18,21-37H2,1-4H3/b15-13-,20-19-.
What are the key properties of 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate?
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate has a molecular weight of 606.03 g/mol, XLogP of 12.75, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate is sourced from PubChem (CID 156666470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).