N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C27H30N6O3S — CID 18331177

About N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 18331177) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• PubChem CID: 18331177
• Molecular Formula: C27H30N6O3S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
• InChI: InChI=1S/C27H30N6O3S/c1-4-36-17-24-31-25-26(20-9-5-6-12-21(20)30-27(25)28)33(24)16-15-29-37(34,35)23-14-8-10-18-19(23)11-7-13-22(18)32(2)3/h5-14,29H,4,15-17H2,1-3H3,(H2,28,30)
• InChIKey: XCEADNWRCOLYLT-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The IUPAC name of N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 18331177) is N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

What is the SMILES notation for N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The canonical SMILES for N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CCOCc1nc2c(N)nc3ccccc3c2n1CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12.

What is the InChIKey of N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The InChIKey is XCEADNWRCOLYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-4-36-17-24-31-25-26(20-9-5-6-12-21(20)30-27(25)28)33(24)16-15-29-37(34,35)23-14-8-10-18-19(23)11-7-13-22(18)32(2)3/h5-14,29H,4,15-17H2,1-3H3,(H2,28,30).

What are the key properties of N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 518.64 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 18331177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).