6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine

C19H26N3+ — CID 10502377

IUPAC6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine
SMILESC[N+]1(C)CCN(c2nc3ccccc3c3c2CCCC3)CC1
InChIInChI=1S/C19H26N3/c1-22(2)13-11-21(12-14-22)19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)20-19/h5-6,8,10H,3-4,7,9,11-14H2,1-2H3/q+1
InChIKeyYYRWMHFDEFDRNC-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.01
Rot. Bonds1

About 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine

6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine (PubChem CID 10502377) has the molecular formula C19H26N3+ and a molecular weight of 296.44 g/mol. Its IUPAC name is 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine.

Molecular Properties

Compound Name6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine
PubChem CID10502377
Molecular FormulaC19H26N3+
Molecular Weight296.44 g/mol
Exact Mass296.21
IUPAC Name6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine
SMILESC[N+]1(C)CCN(c2nc3ccccc3c3c2CCCC3)CC1
InChIInChI=1S/C19H26N3/c1-22(2)13-11-21(12-14-22)19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)20-19/h5-6,8,10H,3-4,7,9,11-14H2,1-2H3/q+1
InChIKeyYYRWMHFDEFDRNC-UHFFFAOYSA-N
XLogP3.01
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine?
The IUPAC name of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine (CID 10502377) is 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine.
What is the SMILES notation for 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine?
The canonical SMILES for 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine is C[N+]1(C)CCN(c2nc3ccccc3c3c2CCCC3)CC1.
What is the InChIKey of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine?
The InChIKey is YYRWMHFDEFDRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N3/c1-22(2)13-11-21(12-14-22)19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)20-19/h5-6,8,10H,3-4,7,9,11-14H2,1-2H3/q+1.
What are the key properties of 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine?
6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine has a molecular weight of 296.44 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylpiperazin-4-ium-1-yl)-7,8,9,10-tetrahydrophenanthridine is sourced from PubChem (CID 10502377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).