carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C53H74NO12- — CID 159613827

IUPACcarbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(C(=O)OCCCCCNCCCCCOC(=O)c2cc(C)cc(C)c2)c1.[CH3-].c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H39NO4.C24H32O8.CH3/c1-21-15-22(2)18-25(17-21)27(30)32-13-9-5-7-11-29-12-8-6-10-14-33-28(31)26-19-23(3)16-24(4)20-26;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;/h15-20,29H,5-14H2,1-4H3;1-8H,9-20H2;1H3/q;;-1
InChIKeyMNAORZQXHAYXOI-UHFFFAOYSA-N
MW917.17 g/mol
LogP9.30
Rot. Bonds14

About carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 159613827) has the molecular formula C53H74NO12- and a molecular weight of 917.17 g/mol. Its IUPAC name is carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

Compound Namecarbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
PubChem CID159613827
Molecular FormulaC53H74NO12-
Molecular Weight917.17 g/mol
Exact Mass916.52
IUPAC Namecarbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(C(=O)OCCCCCNCCCCCOC(=O)c2cc(C)cc(C)c2)c1.[CH3-].c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H39NO4.C24H32O8.CH3/c1-21-15-22(2)18-25(17-21)27(30)32-13-9-5-7-11-29-12-8-6-10-14-33-28(31)26-19-23(3)16-24(4)20-26;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;/h15-20,29H,5-14H2,1-4H3;1-8H,9-20H2;1H3/q;;-1
InChIKeyMNAORZQXHAYXOI-UHFFFAOYSA-N
XLogP9.30
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.17
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene with MolForge

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Related Compounds

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5-[5-(3,5-Dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
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2-[2-(3,5-Dimethylbenzoyl)oxyethylamino]ethyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
CID 160916779
[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
CID 25150648
[4-[[Acetyl-[(3,5-dimethylphenyl)methyl]amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 73064304
5-Benzoyloxypentyl(benzyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
CID 139039231
[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate;hydrate
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[Dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid
CID 11557086

Frequently Asked Questions

What is the IUPAC name of carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The IUPAC name of carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 159613827) is carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.
What is the SMILES notation for carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The canonical SMILES for carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is Cc1cc(C)cc(C(=O)OCCCCCNCCCCCOC(=O)c2cc(C)cc(C)c2)c1.[CH3-].c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The InChIKey is MNAORZQXHAYXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4.C24H32O8.CH3/c1-21-15-22(2)18-25(17-21)27(30)32-13-9-5-7-11-29-12-8-6-10-14-33-28(31)26-19-23(3)16-24(4)20-26;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;/h15-20,29H,5-14H2,1-4H3;1-8H,9-20H2;1H3/q;;-1.
What are the key properties of carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 917.17 g/mol, XLogP of 9.30, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;5-[5-(3,5-dimethylbenzoyl)oxypentylamino]pentyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 159613827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).