(5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide

C29H36N6O3S — CID 142145798

About (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide

(5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide (PubChem CID 142145798) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

• Compound Name: (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide
• PubChem CID: 142145798
• Molecular Formula: C29H36N6O3S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.26
• IUPAC Name: (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide
• SMILES: C=c1c(S(=O)(=O)NCCOCCn2c(CCCNC)nc3c(N)nc4ccccc4c32)ccc/c1=C/C=C\C
• InChI: InChI=1S/C29H36N6O3S/c1-4-5-10-22-11-8-14-25(21(22)2)39(36,37)32-17-19-38-20-18-35-26(15-9-16-31-3)34-27-28(35)23-12-6-7-13-24(23)33-29(27)30/h4-8,10-14,31-32H,2,9,15-20H2,1,3H3,(H2,30,33)/b5-4-,22-10-
• InChIKey: LOACFYVVLXPWEN-MGVORKTFSA-N
• XLogP: 2.08
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide?

The IUPAC name of (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide (CID 142145798) is (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide.

What is the SMILES notation for (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide?

The canonical SMILES for (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide is C=c1c(S(=O)(=O)NCCOCCn2c(CCCNC)nc3c(N)nc4ccccc4c32)ccc/c1=C/C=C\C.

What is the InChIKey of (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide?

The InChIKey is LOACFYVVLXPWEN-MGVORKTFSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-4-5-10-22-11-8-14-25(21(22)2)39(36,37)32-17-19-38-20-18-35-26(15-9-16-31-3)34-27-28(35)23-12-6-7-13-24(23)33-29(27)30/h4-8,10-14,31-32H,2,9,15-20H2,1,3H3,(H2,30,33)/b5-4-,22-10-.

What are the key properties of (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide?

(5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 548.71 g/mol, XLogP of 2.08, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-N-[2-[2-[4-amino-2-[3-(methylamino)propyl]imidazo[4,5-c]quinolin-1-yl]ethoxy]ethyl]-5-[(Z)-but-2-enylidene]-6-methylidenecyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 142145798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).