2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline

C30H44N2 — CID 53325863

IUPAC2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCCCCCCCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C30H44N2/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32/h9-12,15-18H,1-8,13-14,19-26H2
InChIKeyNUISVTXFABNDON-UHFFFAOYSA-N
MW432.70 g/mol
LogP7.00
Rot. Bonds13

About 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline

2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 53325863) has the molecular formula C30H44N2 and a molecular weight of 432.70 g/mol. Its IUPAC name is 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline
PubChem CID53325863
Molecular FormulaC30H44N2
Molecular Weight432.70 g/mol
Exact Mass432.35
IUPAC Name2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCCCCCCCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C30H44N2/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32/h9-12,15-18H,1-8,13-14,19-26H2
InChIKeyNUISVTXFABNDON-UHFFFAOYSA-N
XLogP7.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline (CID 53325863) is 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(CCCCCCCCCCCCN1CCc3ccccc3C1)C2.
What is the InChIKey of 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NUISVTXFABNDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2/c1(3-5-7-13-21-31-23-19-27-15-9-11-17-29(27)25-31)2-4-6-8-14-22-32-24-20-28-16-10-12-18-30(28)26-32/h9-12,15-18H,1-8,13-14,19-26H2.
What are the key properties of 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline?
2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 432.70 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(3,4-dihydro-1H-isoquinolin-2-yl)dodecyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 53325863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).