1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium

C18H16N+ — CID 165172791

IUPAC1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium
SMILESCc1cccc2c1C1=[N+](C)C=CC1c1ccccc1-2
InChIInChI=1S/C18H16N/c1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-19(2)18(16)17(12)15/h3-11,16H,1-2H3/q+1
InChIKeyFXRLSPUWOVVUSE-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.72
Rot. Bonds

About 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium

1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium (PubChem CID 165172791) has the molecular formula C18H16N+ and a molecular weight of 246.33 g/mol. Its IUPAC name is 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium.

Molecular Properties

Compound Name1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium
PubChem CID165172791
Molecular FormulaC18H16N+
Molecular Weight246.33 g/mol
Exact Mass246.13
IUPAC Name1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium
SMILESCc1cccc2c1C1=[N+](C)C=CC1c1ccccc1-2
InChIInChI=1S/C18H16N/c1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-19(2)18(16)17(12)15/h3-11,16H,1-2H3/q+1
InChIKeyFXRLSPUWOVVUSE-UHFFFAOYSA-N
XLogP3.72
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(14S,15S)-14,15-dibromo-3-methyltetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 95240162
1-methyl-9-(2-methylphenyl)-9H-indeno[2,1-b]pyridin-1-ium
CID 123474758
1-methyl-9-(1-methyl-9H-fluoren-9-yl)-9H-fluorene
CID 13306900
3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 140861435
1,9-dimethyl-9H-fluorene
CID 28227
4,5,9-trimethyl-9H-fluorene
CID 20673052
1-[2-[2-(1H-inden-1-yl)phenyl]phenyl]-1H-indene
CID 141431215
3-methyl-2-(2-methylphenyl)benzenethiol
CID 5255685
4,10-dimethyl-9,10-dihydrophenanthrene
CID 144612931
1,5,9-trimethyl-5H-indeno[1,2-b]pyridin-1-ium
CID 170684386
9-ethyl-1-methyl-9H-fluorene
CID 15584367
15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene
CID 15668870

Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium?
The IUPAC name of 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium (CID 165172791) is 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium.
What is the SMILES notation for 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium?
The canonical SMILES for 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium is Cc1cccc2c1C1=[N+](C)C=CC1c1ccccc1-2.
What is the InChIKey of 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium?
The InChIKey is FXRLSPUWOVVUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N/c1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-19(2)18(16)17(12)15/h3-11,16H,1-2H3/q+1.
What are the key properties of 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium?
1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium has a molecular weight of 246.33 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-3aH-phenanthro[9,10-b]pyrrol-1-ium is sourced from PubChem (CID 165172791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).