chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane

C36H51N3O+2 — CID 169187707

IUPACchromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane
SMILESCCC.CCCCCC[n+]1cc2ccccc2c2ccccc21.NCCCCCN.c1ccc2[o+]cccc2c1
InChIInChI=1S/C19H22N.C9H7O.C5H14N2.C3H8/c1-2-3-4-9-14-20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20;1-2-6-9-8(4-1)5-3-7-10-9;6-4-2-1-3-5-7;1-3-2/h5-8,10-13,15H,2-4,9,14H2,1H3;1-7H;1-7H2;3H2,1-2H3/q2*+1;;
InChIKeyVTQKIOVCYDYFEZ-UHFFFAOYSA-N
MW541.82 g/mol
LogP9.07
Rot. Bonds9

About chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane

chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane (PubChem CID 169187707) has the molecular formula C36H51N3O+2 and a molecular weight of 541.82 g/mol. Its IUPAC name is chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane.

Molecular Properties

Compound Namechromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane
PubChem CID169187707
Molecular FormulaC36H51N3O+2
Molecular Weight541.82 g/mol
Exact Mass541.40
IUPAC Namechromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane
SMILESCCC.CCCCCC[n+]1cc2ccccc2c2ccccc21.NCCCCCN.c1ccc2[o+]cccc2c1
InChIInChI=1S/C19H22N.C9H7O.C5H14N2.C3H8/c1-2-3-4-9-14-20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20;1-2-6-9-8(4-1)5-3-7-10-9;6-4-2-1-3-5-7;1-3-2/h5-8,10-13,15H,2-4,9,14H2,1H3;1-7H;1-7H2;3H2,1-2H3/q2*+1;;
InChIKeyVTQKIOVCYDYFEZ-UHFFFAOYSA-N
XLogP9.07
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-hexylphenanthridin-5-ium
CID 10015686
ethyl 5-phenanthridin-5-ium-5-ylpentanoate chloride
CID 10712440
methyl 8-phenanthridin-5-ium-5-yloctanoate iodide
CID 11798295
heptane;phenanthrene
CID 157482146
10-octadecylacridin-10-ium
CID 19067410
4-methyl-1-pentylquinolin-1-ium
CID 86110329
3-(4-methylquinolin-1-ium-1-yl)propan-1-amine
CID 59274376
5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium
CID 10044116
1-phenanthridin-5-ium-5-ylbutan-2-one
CID 172643796
dimethyl 4-(5-phenanthridin-5-ium-5-ylpentoxy)-1,10-phenanthroline-2,9-dicarboxylate
CID 10770880
benzene-1,2-diamine;decan-1-amine
CID 174921659
13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 102026637

Frequently Asked Questions

What is the IUPAC name of chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane?
The IUPAC name of chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane (CID 169187707) is chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane.
What is the SMILES notation for chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane?
The canonical SMILES for chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane is CCC.CCCCCC[n+]1cc2ccccc2c2ccccc21.NCCCCCN.c1ccc2[o+]cccc2c1.
What is the InChIKey of chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane?
The InChIKey is VTQKIOVCYDYFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N.C9H7O.C5H14N2.C3H8/c1-2-3-4-9-14-20-15-16-10-5-6-11-17(16)18-12-7-8-13-19(18)20;1-2-6-9-8(4-1)5-3-7-10-9;6-4-2-1-3-5-7;1-3-2/h5-8,10-13,15H,2-4,9,14H2,1H3;1-7H;1-7H2;3H2,1-2H3/q2*+1;;.
What are the key properties of chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane?
chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane has a molecular weight of 541.82 g/mol, XLogP of 9.07, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chromenylium;5-hexylphenanthridin-5-ium;pentane-1,5-diamine;propane is sourced from PubChem (CID 169187707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).