[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate

C50H94N4O8 — CID 176951923

IUPAC[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)NCCCCN(C)C)C(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)NCCCCN(C)C
InChIInChI=1S/C50H94N4O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(55)59-43-45(61-49(57)51-39-33-35-41-53(3)4)46(62-50(58)52-40-34-36-42-54(5)6)44-60-48(56)38-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h17-20,45-46H,7-16,21-44H2,1-6H3,(H,51,57)(H,52,58)/b19-17-,20-18-
InChIKeyUJBJDRLYOVYOAD-CLFAGFIQSA-N
MW879.32 g/mol
LogP11.46
Rot. Bonds43

About [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate

[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate (PubChem CID 176951923) has the molecular formula C50H94N4O8 and a molecular weight of 879.32 g/mol. Its IUPAC name is [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate
PubChem CID176951923
Molecular FormulaC50H94N4O8
Molecular Weight879.32 g/mol
Exact Mass878.71
IUPAC Name[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)NCCCCN(C)C)C(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)NCCCCN(C)C
InChIInChI=1S/C50H94N4O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(55)59-43-45(61-49(57)51-39-33-35-41-53(3)4)46(62-50(58)52-40-34-36-42-54(5)6)44-60-48(56)38-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h17-20,45-46H,7-16,21-44H2,1-6H3,(H,51,57)(H,52,58)/b19-17-,20-18-
InChIKeyUJBJDRLYOVYOAD-CLFAGFIQSA-N
XLogP11.46
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.32
LogP ≤ 511.46
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate with MolForge

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Related Compounds

[2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 86751865
[2-[2-(dimethylamino)ethylcarbamoyloxy]-3-hexadecanoyloxypropyl] hexadecanoate
CID 19361179
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate;methane
CID 157466500
2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
CID 89285276
11-[10-[3-(11-dec-4-enyldocosa-6,15-dien-10-yloxycarbonylamino)propyl-methylamino]dec-4-enyl]docosa-6,15-dien-10-yl N-[2-(dimethylamino)ethyl]carbamate
CID 123563097
[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
CID 75124258
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
[(Z)-9-octylicos-14-en-10-yl] 6-(dimethylamino)hexanoate
CID 155163843

Frequently Asked Questions

What is the IUPAC name of [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate?
The IUPAC name of [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate (CID 176951923) is [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate?
The canonical SMILES for [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)NCCCCN(C)C)C(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)NCCCCN(C)C.
What is the InChIKey of [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate?
The InChIKey is UJBJDRLYOVYOAD-CLFAGFIQSA-N. The full InChI is InChI=1S/C50H94N4O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(55)59-43-45(61-49(57)51-39-33-35-41-53(3)4)46(62-50(58)52-40-34-36-42-54(5)6)44-60-48(56)38-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h17-20,45-46H,7-16,21-44H2,1-6H3,(H,51,57)(H,52,58)/b19-17-,20-18-.
What are the key properties of [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate?
[2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate has a molecular weight of 879.32 g/mol, XLogP of 11.46, 43 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[4-(dimethylamino)butylcarbamoyloxy]-4-[(Z)-hexadec-9-enoyl]oxybutyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 176951923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).