[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide

C26H33IN2 — CID 71452315

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide
SMILESCn1c2ccccc2c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc21.[I-]
InChIInChI=1S/C26H33N2.HI/c1-26(2)20-12-11-19(23(26)15-20)17-28(4,5)16-18-10-13-22-21-8-6-7-9-24(21)27(3)25(22)14-18;/h6-11,13-14,20,23H,12,15-17H2,1-5H3;1H/q+1;/p-1/t20-,23-;/m0./s1
InChIKeyNGAXIULFAOMSMY-WCRWPNQISA-M
MW500.47 g/mol
LogP2.90
Rot. Bonds4

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide (PubChem CID 71452315) has the molecular formula C26H33IN2 and a molecular weight of 500.47 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide
PubChem CID71452315
Molecular FormulaC26H33IN2
Molecular Weight500.47 g/mol
Exact Mass500.17
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide
SMILESCn1c2ccccc2c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc21.[I-]
InChIInChI=1S/C26H33N2.HI/c1-26(2)20-12-11-19(23(26)15-20)17-28(4,5)16-18-10-13-22-21-8-6-7-9-24(21)27(3)25(22)14-18;/h6-11,13-14,20,23H,12,15-17H2,1-5H3;1H/q+1;/p-1/t20-,23-;/m0./s1
InChIKeyNGAXIULFAOMSMY-WCRWPNQISA-M
XLogP2.90
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide (CID 71452315) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide is Cn1c2ccccc2c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc21.[I-].
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide?
The InChIKey is NGAXIULFAOMSMY-WCRWPNQISA-M. The full InChI is InChI=1S/C26H33N2.HI/c1-26(2)20-12-11-19(23(26)15-20)17-28(4,5)16-18-10-13-22-21-8-6-7-9-24(21)27(3)25(22)14-18;/h6-11,13-14,20,23H,12,15-17H2,1-5H3;1H/q+1;/p-1/t20-,23-;/m0./s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide has a molecular weight of 500.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-dimethyl-[(9-methylcarbazol-2-yl)methyl]azanium iodide is sourced from PubChem (CID 71452315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).