1,2,4,6-tetramethyl-3-pentylphenanthridine

C22H27N — CID 157487079

IUPAC1,2,4,6-tetramethyl-3-pentylphenanthridine
SMILESCCCCCc1c(C)c(C)c2c(nc(C)c3ccccc32)c1C
InChIInChI=1S/C22H27N/c1-6-7-8-11-18-14(2)15(3)21-20-13-10-9-12-19(20)17(5)23-22(21)16(18)4/h9-10,12-13H,6-8,11H2,1-5H3
InChIKeyBWVPEKUQSBLXEI-UHFFFAOYSA-N
MW305.46 g/mol
LogP6.35
Rot. Bonds4

About 1,2,4,6-tetramethyl-3-pentylphenanthridine

1,2,4,6-tetramethyl-3-pentylphenanthridine (PubChem CID 157487079) has the molecular formula C22H27N and a molecular weight of 305.46 g/mol. Its IUPAC name is 1,2,4,6-tetramethyl-3-pentylphenanthridine.

Molecular Properties

Compound Name1,2,4,6-tetramethyl-3-pentylphenanthridine
PubChem CID157487079
Molecular FormulaC22H27N
Molecular Weight305.46 g/mol
Exact Mass305.21
IUPAC Name1,2,4,6-tetramethyl-3-pentylphenanthridine
SMILESCCCCCc1c(C)c(C)c2c(nc(C)c3ccccc32)c1C
InChIInChI=1S/C22H27N/c1-6-7-8-11-18-14(2)15(3)21-20-13-10-9-12-19(20)17(5)23-22(21)16(18)4/h9-10,12-13H,6-8,11H2,1-5H3
InChIKeyBWVPEKUQSBLXEI-UHFFFAOYSA-N
XLogP6.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibutyl-1-methylisoquinoline
CID 71619287
1,2-didecylnaphthalene
CID 22410831
2-decyl-1-methylnaphthalene
CID 154261310
1,2-di(icosyl)naphthalene
CID 90782201
4-butyl-3-(4-fluorophenyl)-1-methylisoquinoline
CID 71619397
4-hexyl-1-methyl-3-thiophen-2-ylisoquinoline
CID 138972872
CID 66933436
CID 66933436
CID 162312155
CID 162312155
3-butyl-2,4-dimethylquinolin-8-amine
CID 134910619
9,10-dibutylanthracene
CID 605822
1-methyl-3,4-dipropylisoquinoline
CID 44606949
1,2,3-trioctylnaphthalene
CID 20513034

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6-tetramethyl-3-pentylphenanthridine?
The IUPAC name of 1,2,4,6-tetramethyl-3-pentylphenanthridine (CID 157487079) is 1,2,4,6-tetramethyl-3-pentylphenanthridine.
What is the SMILES notation for 1,2,4,6-tetramethyl-3-pentylphenanthridine?
The canonical SMILES for 1,2,4,6-tetramethyl-3-pentylphenanthridine is CCCCCc1c(C)c(C)c2c(nc(C)c3ccccc32)c1C.
What is the InChIKey of 1,2,4,6-tetramethyl-3-pentylphenanthridine?
The InChIKey is BWVPEKUQSBLXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-6-7-8-11-18-14(2)15(3)21-20-13-10-9-12-19(20)17(5)23-22(21)16(18)4/h9-10,12-13H,6-8,11H2,1-5H3.
What are the key properties of 1,2,4,6-tetramethyl-3-pentylphenanthridine?
1,2,4,6-tetramethyl-3-pentylphenanthridine has a molecular weight of 305.46 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,6-tetramethyl-3-pentylphenanthridine is sourced from PubChem (CID 157487079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).