6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

About 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 157061922) has the molecular formula C42H34N+ and a molecular weight of 552.74 g/mol. Its IUPAC name is 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name	6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
PubChem CID	157061922
Molecular Formula	C42H34N+
Molecular Weight	552.74 g/mol
Exact Mass	552.27
IUPAC Name	6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILES	Cc1cc(C)c(C)c(-c2c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc6c(cc54)=CCC=6)cc3cc[n+]2C)c1
InChI	InChI=1S/C42H34N/c1-24-18-25(2)26(3)36(19-24)42-32-14-12-29(20-31(32)16-17-43(42)4)30-13-15-35-37(23-30)41-34-11-6-5-10-33(34)40(35)38-21-27-8-7-9-28(27)22-39(38)41/h5-6,8-23,40-41H,7H2,1-4H3/q+1
InChIKey	IPTNAJGZIBBNMA-UHFFFAOYSA-N
XLogP	7.88
TPSA	3.88 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	2
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The IUPAC name of 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 157061922) is 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

What is the SMILES notation for 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The canonical SMILES for 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is Cc1cc(C)c(C)c(-c2c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc6c(cc54)=CCC=6)cc3cc[n+]2C)c1.

What is the InChIKey of 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

The InChIKey is IPTNAJGZIBBNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N/c1-24-18-25(2)26(3)36(19-24)42-32-14-12-29(20-31(32)16-17-43(42)4)30-13-15-35-37(23-30)41-34-11-6-5-10-33(34)40(35)38-21-27-8-7-9-28(27)22-39(38)41/h5-6,8-23,40-41H,7H2,1-4H3/q+1.

What are the key properties of 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?

6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 552.74 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 157061922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).