11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium

C37H50NO2+ — CID 123163423

IUPAC11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium
SMILESCCCCc1cc(C)c(-c2ccc3c(c2)-c2c(C)ccc[n+]2C(OC(C)C=C(C)OC)CC3(CC)CC)c(C)c1
InChIInChI=1S/C37H50NO2/c1-10-13-16-30-20-26(5)35(27(6)21-30)31-17-18-33-32(23-31)36-25(4)15-14-19-38(36)34(24-37(33,11-2)12-3)40-29(8)22-28(7)39-9/h14-15,17-23,29,34H,10-13,16,24H2,1-9H3/q+1
InChIKeyNNDKLVYCWRXIHF-UHFFFAOYSA-N
MW540.81 g/mol
LogP9.49
Rot. Bonds10

About 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium

11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium (PubChem CID 123163423) has the molecular formula C37H50NO2+ and a molecular weight of 540.81 g/mol. Its IUPAC name is 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium.

Molecular Properties

Compound Name11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium
PubChem CID123163423
Molecular FormulaC37H50NO2+
Molecular Weight540.81 g/mol
Exact Mass540.38
IUPAC Name11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium
SMILESCCCCc1cc(C)c(-c2ccc3c(c2)-c2c(C)ccc[n+]2C(OC(C)C=C(C)OC)CC3(CC)CC)c(C)c1
InChIInChI=1S/C37H50NO2/c1-10-13-16-30-20-26(5)35(27(6)21-30)31-17-18-33-32(23-31)36-25(4)15-14-19-38(36)34(24-37(33,11-2)12-3)40-29(8)22-28(7)39-9/h14-15,17-23,29,34H,10-13,16,24H2,1-9H3/q+1
InChIKeyNNDKLVYCWRXIHF-UHFFFAOYSA-N
XLogP9.49
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
4,11-bis(2,6-dimethylphenyl)-16,19-diheptylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
CID 140680482
9,9-bis(3,5-dihexylphenyl)-2,7-bis(2,4,6-trimethylphenyl)fluorene
CID 140680477
2-(4-butyl-2,6-dimethylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58371157
10-butyl-6,7,7-triethyl-4-methyl-6H-benzo[a]quinolizin-5-ium
CID 91804385
4-butyl-N-[4-[4-[N-(4-butyl-2,6-dimethylphenyl)-4-[4-[N-(4-butyl-2,6-dimethylphenyl)-4-[4-(N-(4-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 90265201
4-[(3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaen-11-yl)methoxy]pent-3-en-2-one
CID 123547255
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213
4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenol
CID 137143929
11-(4-butyl-2-methylphenyl)-7-[1-(6,6-dimethyl-1-azoniatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl)ethyl]-3,6,7-triethyl-6,15-dimethyl-5-aza-15-phosphatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8(13),9,11-pentaene
CID 123142678
4-(3,5-dibutylphenyl)phenol
CID 175464122
5-butyl-1,2,3-trimethylbenzene;propan-1-ol;3-(3,4,5-trimethylphenyl)propan-1-ol
CID 158029369

Frequently Asked Questions

What is the IUPAC name of 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
The IUPAC name of 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium (CID 123163423) is 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium.
What is the SMILES notation for 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
The canonical SMILES for 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium is CCCCc1cc(C)c(-c2ccc3c(c2)-c2c(C)ccc[n+]2C(OC(C)C=C(C)OC)CC3(CC)CC)c(C)c1.
What is the InChIKey of 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
The InChIKey is NNDKLVYCWRXIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50NO2/c1-10-13-16-30-20-26(5)35(27(6)21-30)31-17-18-33-32(23-31)36-25(4)15-14-19-38(36)34(24-37(33,11-2)12-3)40-29(8)22-28(7)39-9/h14-15,17-23,29,34H,10-13,16,24H2,1-9H3/q+1.
What are the key properties of 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium?
11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium has a molecular weight of 540.81 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-butyl-2,6-dimethylphenyl)-8,8-diethyl-6-(4-methoxypent-3-en-2-yloxy)-1-methyl-6,7-dihydropyrido[2,1-a][2]benzazepin-5-ium is sourced from PubChem (CID 123163423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).