lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide

C79H102LiN9O5 — CID 158243755

IUPAClithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide
SMILESC.CCC(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2[n+]([O-])c1.CCC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1.O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2[n+]([O-])c1.[Li+].[OH-]
InChIInChI=1S/C26H31N3O3.C26H33N3O.C26H33N3.CH4.Li.H2O/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)29(32)18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)28-23;1-2-20(23-18-22-11-7-8-14-25(22)29(30)19-23)10-5-3-4-6-13-24-16-15-21-12-9-17-27-26(21)28-24;1-2-20(23-18-22-11-7-8-14-25(22)28-19-23)10-5-3-4-6-13-24-16-15-21-12-9-17-27-26(21)29-24;;;/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,28)(H,30,31);7-8,11,14-16,18-20H,2-6,9-10,12-13,17H2,1H3,(H,27,28);7-8,11,14-16,18-20H,2-6,9-10,12-13,17H2,1H3,(H,27,29);1H4;;1H2/q;;;;+1;/p-1
InChIKeyGFWHDIKUWUIOIC-UHFFFAOYSA-M
MW1264.68 g/mol
LogP15.03
Rot. Bonds28

About lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide

lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide (PubChem CID 158243755) has the molecular formula C79H102LiN9O5 and a molecular weight of 1264.68 g/mol. Its IUPAC name is lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide.

Molecular Properties

Compound Namelithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide
PubChem CID158243755
Molecular FormulaC79H102LiN9O5
Molecular Weight1264.68 g/mol
Exact Mass1263.82
IUPAC Namelithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide
SMILESC.CCC(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2[n+]([O-])c1.CCC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1.O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2[n+]([O-])c1.[Li+].[OH-]
InChIInChI=1S/C26H31N3O3.C26H33N3O.C26H33N3.CH4.Li.H2O/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)29(32)18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)28-23;1-2-20(23-18-22-11-7-8-14-25(22)29(30)19-23)10-5-3-4-6-13-24-16-15-21-12-9-17-27-26(21)28-24;1-2-20(23-18-22-11-7-8-14-25(22)28-19-23)10-5-3-4-6-13-24-16-15-21-12-9-17-27-26(21)29-24;;;/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,28)(H,30,31);7-8,11,14-16,18-20H,2-6,9-10,12-13,17H2,1H3,(H,27,28);7-8,11,14-16,18-20H,2-6,9-10,12-13,17H2,1H3,(H,27,29);1H4;;1H2/q;;;;+1;/p-1
InChIKeyGFWHDIKUWUIOIC-UHFFFAOYSA-M
XLogP15.03
TPSA208.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.68
LogP ≤ 515.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide?
The IUPAC name of lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide (CID 158243755) is lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide.
What is the SMILES notation for lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide?
The canonical SMILES for lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide is C.CCC(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2[n+]([O-])c1.CCC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1.O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cc2ccccc2[n+]([O-])c1.[Li+].[OH-].
What is the InChIKey of lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide?
The InChIKey is GFWHDIKUWUIOIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N3O3.C26H33N3O.C26H33N3.CH4.Li.H2O/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)29(32)18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)28-23;1-2-20(23-18-22-11-7-8-14-25(22)29(30)19-23)10-5-3-4-6-13-24-16-15-21-12-9-17-27-26(21)28-24;1-2-20(23-18-22-11-7-8-14-25(22)28-19-23)10-5-3-4-6-13-24-16-15-21-12-9-17-27-26(21)29-24;;;/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,28)(H,30,31);7-8,11,14-16,18-20H,2-6,9-10,12-13,17H2,1H3,(H,27,28);7-8,11,14-16,18-20H,2-6,9-10,12-13,17H2,1H3,(H,27,29);1H4;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide?
lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide has a molecular weight of 1264.68 g/mol, XLogP of 15.03, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;7-[7-(1-oxidoquinolin-1-ium-3-yl)nonyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;3-(1-oxidoquinolin-1-ium-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;7-(7-quinolin-3-ylnonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydroxide is sourced from PubChem (CID 158243755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).