1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium

C68H100F6NO6+ — CID 15982995

IUPAC1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCCCC)Cc2c(-c3cc(F)c(F)c(F)c3)c(OC)c(OC)c(OC)c2-c2c(c(-c3cc(F)c(F)c(F)c3)c(OC)c(OC)c2OC)C1
InChIInChI=1S/C68H100F6NO6/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-75(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-51-57(49-43-53(69)61(73)54(70)44-49)63(76-3)67(80-7)65(78-5)59(51)60-52(48-75)58(50-45-55(71)62(74)56(72)46-50)64(77-4)68(81-8)66(60)79-6/h43-46H,9-42,47-48H2,1-8H3/q+1
InChIKeyUXJWQRVGXNHKMF-UHFFFAOYSA-N
MW1141.54 g/mol
LogP20.93
Rot. Bonds42

About 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium

1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium (PubChem CID 15982995) has the molecular formula C68H100F6NO6+ and a molecular weight of 1141.54 g/mol. Its IUPAC name is 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium.

Molecular Properties

Compound Name1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium
PubChem CID15982995
Molecular FormulaC68H100F6NO6+
Molecular Weight1141.54 g/mol
Exact Mass1140.74
IUPAC Name1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCCCC)Cc2c(-c3cc(F)c(F)c(F)c3)c(OC)c(OC)c(OC)c2-c2c(c(-c3cc(F)c(F)c(F)c3)c(OC)c(OC)c2OC)C1
InChIInChI=1S/C68H100F6NO6/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-75(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-51-57(49-43-53(69)61(73)54(70)44-49)63(76-3)67(80-7)65(78-5)59(51)60-52(48-75)58(50-45-55(71)62(74)56(72)46-50)64(77-4)68(81-8)66(60)79-6/h43-46H,9-42,47-48H2,1-8H3/q+1
InChIKeyUXJWQRVGXNHKMF-UHFFFAOYSA-N
XLogP20.93
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.54
LogP ≤ 520.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetonitrile;1-(bromomethyl)-2-[2-(bromomethyl)-4,5,6-triethoxy-3-(3,4,5-trifluorophenyl)phenyl]-3,4,5-triethoxy-6-(3,4,5-trifluorophenyl)benzene;6,6-dibutyl-1,2,3,9,10,11-hexaethoxy-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium;methane;bromide
CID 157408201
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
1-methoxy-3-[3-methoxy-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)phenyl]-2,4,6-trimethyl-5-(3,4,5-trifluorophenyl)benzene
CID 89142850
4-[13,13-didecyl-16-(4-hydroxyphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]phenol
CID 11216665
13,13-dibutyl-10,16-bis(2-fluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 158038818
6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139952245
(2R,4aR,8aR)-2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808892
2,4,5-trifluoro-N-heptyl-3-methoxybenzamide
CID 91730409
2,4,5-trifluoro-N-hexyl-3-methoxy-N-(2,4,5-trifluoro-3-methoxybenzoyl)benzamide
CID 91730464
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
1,1-didecylaziridin-1-ium
CID 87392693

Frequently Asked Questions

What is the IUPAC name of 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium?
The IUPAC name of 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium (CID 15982995) is 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium.
What is the SMILES notation for 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium?
The canonical SMILES for 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium is CCCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCCCC)Cc2c(-c3cc(F)c(F)c(F)c3)c(OC)c(OC)c(OC)c2-c2c(c(-c3cc(F)c(F)c(F)c3)c(OC)c(OC)c2OC)C1.
What is the InChIKey of 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium?
The InChIKey is UXJWQRVGXNHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H100F6NO6/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-75(42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-51-57(49-43-53(69)61(73)54(70)44-49)63(76-3)67(80-7)65(78-5)59(51)60-52(48-75)58(50-45-55(71)62(74)56(72)46-50)64(77-4)68(81-8)66(60)79-6/h43-46H,9-42,47-48H2,1-8H3/q+1.
What are the key properties of 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium?
1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium has a molecular weight of 1141.54 g/mol, XLogP of 20.93, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,9,10,11-hexamethoxy-6,6-dioctadecyl-4,8-bis(3,4,5-trifluorophenyl)-5,7-dihydrobenzo[d][2]benzazepin-6-ium is sourced from PubChem (CID 15982995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).