5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine

C18H17N2+ — CID 102464720

IUPAC5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine
SMILESC#CCNc1ccc2c(c1)c(C)[n+](C)c1ccccc21
InChIInChI=1S/C18H17N2/c1-4-11-19-14-9-10-15-16-7-5-6-8-18(16)20(3)13(2)17(15)12-14/h1,5-10,12,19H,11H2,2-3H3/q+1
InChIKeyGVMDTPLLZDMTNM-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.17
Rot. Bonds2

About 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine

5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine (PubChem CID 102464720) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine
PubChem CID102464720
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine
SMILESC#CCNc1ccc2c(c1)c(C)[n+](C)c1ccccc21
InChIInChI=1S/C18H17N2/c1-4-11-19-14-9-10-15-16-7-5-6-8-18(16)20(3)13(2)17(15)12-14/h1,5-10,12,19H,11H2,2-3H3/q+1
InChIKeyGVMDTPLLZDMTNM-UHFFFAOYSA-N
XLogP3.17
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-5,6-dimethylphenanthridin-5-ium bromide
CID 24841243
ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate
CID 24841175
3-methyl-N-prop-2-ynyl-1,3-benzoxazol-3-ium-2-amine
CID 10640289
2,3,5,6-tetramethylphenanthridin-5-ium
CID 160890914
5,6,9,10-tetramethylphenanthridin-5-ium
CID 157300513
4-bromo-3-fluoro-N-prop-2-ynylaniline
CID 65433721
4-(benzenesulfonyl)-N-prop-2-ynylaniline
CID 10849733
N-prop-2-ynylquinoxalin-6-amine
CID 63953900
ethyl N-[6-[(4-aminophenyl)methyl]-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841060
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
5-methyl-6-(2-methylphenyl)phenanthridin-5-ium
CID 169322524
N-[2-methyl-4-(prop-2-ynylamino)phenyl]methanesulfonamide
CID 63953895

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine?
The IUPAC name of 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine (CID 102464720) is 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine.
What is the SMILES notation for 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine?
The canonical SMILES for 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine is C#CCNc1ccc2c(c1)c(C)[n+](C)c1ccccc21.
What is the InChIKey of 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine?
The InChIKey is GVMDTPLLZDMTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c1-4-11-19-14-9-10-15-16-7-5-6-8-18(16)20(3)13(2)17(15)12-14/h1,5-10,12,19H,11H2,2-3H3/q+1.
What are the key properties of 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine?
5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine has a molecular weight of 261.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-prop-2-ynylphenanthridin-5-ium-8-amine is sourced from PubChem (CID 102464720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).