1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate

C47H91N3O4 — CID 70252901

IUPAC1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)OC(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C47H91N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-52-44-46(54-47(51)48-36-37-50-40-38-49(3)39-41-50)45-53-43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,46H,4-17,22-45H2,1-3H3,(H,48,51)/b20-18-,21-19-
InChIKeyWAVKAPMIQHIWCR-AUYXYSRISA-N
MW762.26 g/mol
LogP12.44
Rot. Bonds40

About 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate

1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate (PubChem CID 70252901) has the molecular formula C47H91N3O4 and a molecular weight of 762.26 g/mol. Its IUPAC name is 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
PubChem CID70252901
Molecular FormulaC47H91N3O4
Molecular Weight762.26 g/mol
Exact Mass761.70
IUPAC Name1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)OC(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C47H91N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-52-44-46(54-47(51)48-36-37-50-40-38-49(3)39-41-50)45-53-43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,46H,4-17,22-45H2,1-3H3,(H,48,51)/b20-18-,21-19-
InChIKeyWAVKAPMIQHIWCR-AUYXYSRISA-N
XLogP12.44
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.26
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54379802
4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
CID 67630187
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
CID 54204164
octadec-9-enyl N-butylcarbamate
CID 91581457
2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate
CID 87497893
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
1-[3,4-bis(hexadec-9-enoxy)butyl]pyrrolidine
CID 68663182
hexadecyl N-[2-(4-hydroxypiperidin-1-yl)ethyl]carbamate
CID 18968656

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate (CID 70252901) is 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate is CCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)OC(=O)NCCN1CCN(C)CC1.
What is the InChIKey of 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is WAVKAPMIQHIWCR-AUYXYSRISA-N. The full InChI is InChI=1S/C47H91N3O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-52-44-46(54-47(51)48-36-37-50-40-38-49(3)39-41-50)45-53-43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,46H,4-17,22-45H2,1-3H3,(H,48,51)/b20-18-,21-19-.
What are the key properties of 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate?
1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 762.26 g/mol, XLogP of 12.44, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 70252901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).