[3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate

C43H83N3O4 — CID 58264334

IUPAC[3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)OCC(CN(C)C)OC(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H83N3O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)49-40-41(39-46(3)4)50-43(48)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,44,47)(H,45,48)/b21-19-,22-20-
InChIKeyKBYMQLWEAWJNDA-WRBBJXAJSA-N
MW706.15 g/mol
LogP12.44
Rot. Bonds37

About [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate

[3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate (PubChem CID 58264334) has the molecular formula C43H83N3O4 and a molecular weight of 706.15 g/mol. Its IUPAC name is [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate.

Molecular Properties

Compound Name[3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate
PubChem CID58264334
Molecular FormulaC43H83N3O4
Molecular Weight706.15 g/mol
Exact Mass705.64
IUPAC Name[3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)OCC(CN(C)C)OC(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H83N3O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)49-40-41(39-46(3)4)50-43(48)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,44,47)(H,45,48)/b21-19-,22-20-
InChIKeyKBYMQLWEAWJNDA-WRBBJXAJSA-N
XLogP12.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.15
LogP ≤ 512.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate?
The IUPAC name of [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate (CID 58264334) is [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate.
What is the SMILES notation for [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate?
The canonical SMILES for [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate is CCCCCCCC/C=C\CCCCCCCCNC(=O)OCC(CN(C)C)OC(=O)NCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate?
The InChIKey is KBYMQLWEAWJNDA-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H83N3O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)49-40-41(39-46(3)4)50-43(48)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,44,47)(H,45,48)/b21-19-,22-20-.
What are the key properties of [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate?
[3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate has a molecular weight of 706.15 g/mol, XLogP of 12.44, 37 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-[[(Z)-octadec-9-enyl]carbamoyloxy]propyl] N-[(Z)-octadec-9-enyl]carbamate is sourced from PubChem (CID 58264334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).