1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane

C70H97ClN14O8 — CID 165036989

About 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane

1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane (PubChem CID 165036989) has the molecular formula C70H97ClN14O8 and a molecular weight of 1298.09 g/mol. Its IUPAC name is 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane
• PubChem CID: 165036989
• Molecular Formula: C70H97ClN14O8
• Molecular Weight: 1298.09 g/mol
• Exact Mass: 1296.73
• IUPAC Name: 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)CCCCCNc1c(N)cnc2ccccc12.CCOCc1nc2c(N)nc3ccccc3c2n1CCCCN.CCOCc1nc2cnc3ccccc3c2n1CCCCNC(=O)OC(C)(C)C.O=[N+]([O-])c1cnc2ccccc2c1Cl
• InChI: InChI=1S/C22H30N4O3.C19H27N3O2.C17H23N5O.C9H5ClN2O2.3CH4/c1-5-28-15-19-25-18-14-24-17-11-7-6-10-16(17)20(18)26(19)13-9-8-12-23-21(27)29-22(2,3)4;1-19(2,3)24-17(23)11-5-4-8-12-21-18-14-9-6-7-10-16(14)22-13-15(18)20;1-2-23-11-14-21-15-16(22(14)10-6-5-9-18)12-7-3-4-8-13(12)20-17(15)19;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;;;/h6-7,10-11,14H,5,8-9,12-13,15H2,1-4H3,(H,23,27);6-7,9-10,13H,4-5,8,11-12,20H2,1-3H3,(H,21,22);3-4,7-8H,2,5-6,9-11,18H2,1H3,(H2,19,20);1-5H;3*1H4
• InChIKey: NNKGKMVCMKTKMS-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 303.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.09
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane?

The IUPAC name of 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane (CID 165036989) is 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane.

What is the SMILES notation for 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane?

The canonical SMILES for 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane is C.C.C.CC(C)(C)OC(=O)CCCCCNc1c(N)cnc2ccccc12.CCOCc1nc2c(N)nc3ccccc3c2n1CCCCN.CCOCc1nc2cnc3ccccc3c2n1CCCCNC(=O)OC(C)(C)C.O=[N+]([O-])c1cnc2ccccc2c1Cl.

What is the InChIKey of 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane?

The InChIKey is NNKGKMVCMKTKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.C19H27N3O2.C17H23N5O.C9H5ClN2O2.3CH4/c1-5-28-15-19-25-18-14-24-17-11-7-6-10-16(17)20(18)26(19)13-9-8-12-23-21(27)29-22(2,3)4;1-19(2,3)24-17(23)11-5-4-8-12-21-18-14-9-6-7-10-16(14)22-13-15(18)20;1-2-23-11-14-21-15-16(22(14)10-6-5-9-18)12-7-3-4-8-13(12)20-17(15)19;10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14;;;/h6-7,10-11,14H,5,8-9,12-13,15H2,1-4H3,(H,23,27);6-7,9-10,13H,4-5,8,11-12,20H2,1-3H3,(H,21,22);3-4,7-8H,2,5-6,9-11,18H2,1H3,(H2,19,20);1-5H;3*1H4.

What are the key properties of 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane?

1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane has a molecular weight of 1298.09 g/mol, XLogP of 15.70, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminobutyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine;tert-butyl 6-[(3-aminoquinolin-4-yl)amino]hexanoate;tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;4-chloro-3-nitroquinoline;methane is sourced from PubChem (CID 165036989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).