5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine

C50H52N5S+ — CID 123706998

IUPAC5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine
SMILESCCCCc1cccc2c(N(c3ccc(C4CN(c5cc6c(s5)C(C)(CC)C(CC)(CC)[n+]5ccccc5-6)N=N4)cc3)c3cccc4ccccc34)cccc12
InChIInChI=1S/C50H52N5S/c1-6-10-18-35-20-15-24-41-39(35)23-17-27-46(41)55(45-26-16-21-36-19-11-12-22-40(36)45)38-30-28-37(29-31-38)43-34-54(52-51-43)47-33-42-44-25-13-14-32-53(44)50(8-3,9-4)49(5,7-2)48(42)56-47/h11-17,19-33,43H,6-10,18,34H2,1-5H3/q+1
InChIKeyRXSQQKMXTXVGIN-UHFFFAOYSA-N
MW755.07 g/mol
LogP13.95
Rot. Bonds11

About 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine

5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine (PubChem CID 123706998) has the molecular formula C50H52N5S+ and a molecular weight of 755.07 g/mol. Its IUPAC name is 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine.

Molecular Properties

Compound Name5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine
PubChem CID123706998
Molecular FormulaC50H52N5S+
Molecular Weight755.07 g/mol
Exact Mass754.39
IUPAC Name5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine
SMILESCCCCc1cccc2c(N(c3ccc(C4CN(c5cc6c(s5)C(C)(CC)C(CC)(CC)[n+]5ccccc5-6)N=N4)cc3)c3cccc4ccccc34)cccc12
InChIInChI=1S/C50H52N5S/c1-6-10-18-35-20-15-24-41-39(35)23-17-27-46(41)55(45-26-16-21-36-19-11-12-22-40(36)45)38-30-28-37(29-31-38)43-34-54(52-51-43)47-33-42-44-25-13-14-32-53(44)50(8-3,9-4)49(5,7-2)48(42)56-47/h11-17,19-33,43H,6-10,18,34H2,1-5H3/q+1
InChIKeyRXSQQKMXTXVGIN-UHFFFAOYSA-N
XLogP13.95
TPSA35.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.07
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine with MolForge

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Related Compounds

1-butylnaphthalene;ethane
CID 142087052
11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium
CID 91327153
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123842391
azane;1-butylnaphthalene;methane
CID 174691035
4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123743723
N-[4-[4-(4-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 147833739
4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914454
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
N-[4-[4-(N-[4-(4-butylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 134376558
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 58983323
9,9-dimethyl-N-naphthalen-1-yl-N-[4-[5-(N-naphthalen-1-ylanilino)naphthalen-1-yl]phenyl]fluoren-2-amine
CID 59221637
6,6,12,12-tetramethyl-2-N,2-N,8-N,8-N-tetrakis[4-(N-naphthalen-1-ylanilino)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 59801002

Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine?
The IUPAC name of 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine (CID 123706998) is 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine.
What is the SMILES notation for 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine?
The canonical SMILES for 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine is CCCCc1cccc2c(N(c3ccc(C4CN(c5cc6c(s5)C(C)(CC)C(CC)(CC)[n+]5ccccc5-6)N=N4)cc3)c3cccc4ccccc34)cccc12.
What is the InChIKey of 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine?
The InChIKey is RXSQQKMXTXVGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N5S/c1-6-10-18-35-20-15-24-41-39(35)23-17-27-46(41)55(45-26-16-21-36-19-11-12-22-40(36)45)38-30-28-37(29-31-38)43-34-54(52-51-43)47-33-42-44-25-13-14-32-53(44)50(8-3,9-4)49(5,7-2)48(42)56-47/h11-17,19-33,43H,6-10,18,34H2,1-5H3/q+1.
What are the key properties of 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine?
5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine has a molecular weight of 755.07 g/mol, XLogP of 13.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-naphthalen-1-yl-N-[4-[1-(4,5,5-triethyl-4-methylthieno[3,2-a]quinolizin-6-ium-2-yl)-4,5-dihydrotriazol-4-yl]phenyl]naphthalen-1-amine is sourced from PubChem (CID 123706998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).