14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene

C49H51N3+2 — CID 91285447

IUPAC14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
SMILESCCC1(CC)CC(C2C[n+]3ccc(C)cc3-c3cc4c5ccccc5n(CC(C)C)c4cc32)c2ccccc2-c2cc(C)c(-c3ccccc3)c[n+]21
InChIInChI=1S/C49H51N3/c1-7-49(8-2)28-42(36-18-12-13-19-37(36)48-25-34(6)43(31-52(48)49)35-16-10-9-11-17-35)44-30-50-23-22-33(5)24-46(50)41-26-40-38-20-14-15-21-45(38)51(29-32(3)4)47(40)27-39(41)44/h9-27,31-32,42,44H,7-8,28-30H2,1-6H3/q+2
InChIKeyKUBYFLILQVDNQR-UHFFFAOYSA-N
MW681.97 g/mol
LogP11.44
Rot. Bonds6

About 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene

14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene (PubChem CID 91285447) has the molecular formula C49H51N3+2 and a molecular weight of 681.97 g/mol. Its IUPAC name is 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene.

Molecular Properties

Compound Name14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
PubChem CID91285447
Molecular FormulaC49H51N3+2
Molecular Weight681.97 g/mol
Exact Mass681.41
IUPAC Name14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene
SMILESCCC1(CC)CC(C2C[n+]3ccc(C)cc3-c3cc4c5ccccc5n(CC(C)C)c4cc32)c2ccccc2-c2cc(C)c(-c3ccccc3)c[n+]21
InChIInChI=1S/C49H51N3/c1-7-49(8-2)28-42(36-18-12-13-19-37(36)48-25-34(6)43(31-52(48)49)35-16-10-9-11-17-35)44-30-50-23-22-33(5)24-46(50)41-26-40-38-20-14-15-21-45(38)51(29-32(3)4)47(40)27-39(41)44/h9-27,31-32,42,44H,7-8,28-30H2,1-6H3/q+2
InChIKeyKUBYFLILQVDNQR-UHFFFAOYSA-N
XLogP11.44
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.97
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
The IUPAC name of 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene (CID 91285447) is 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene.
What is the SMILES notation for 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
The canonical SMILES for 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene is CCC1(CC)CC(C2C[n+]3ccc(C)cc3-c3cc4c5ccccc5n(CC(C)C)c4cc32)c2ccccc2-c2cc(C)c(-c3ccccc3)c[n+]21.
What is the InChIKey of 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
The InChIKey is KUBYFLILQVDNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N3/c1-7-49(8-2)28-42(36-18-12-13-19-37(36)48-25-34(6)43(31-52(48)49)35-16-10-9-11-17-35)44-30-50-23-22-33(5)24-46(50)41-26-40-38-20-14-15-21-45(38)51(29-32(3)4)47(40)27-39(41)44/h9-27,31-32,42,44H,7-8,28-30H2,1-6H3/q+2.
What are the key properties of 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene?
14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene has a molecular weight of 681.97 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(6,6-diethyl-2-methyl-3-phenyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-19-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16(21),17,19-nonaene is sourced from PubChem (CID 91285447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).