[5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine

C18H31I2N — CID 138533887

IUPAC[5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine
SMILESCC1(CN)CC2CCC(CI)C3CC(CI)C3CCC2C1
InChIInChI=1S/C18H31I2N/c1-18(11-21)7-12-2-3-14(9-19)17-6-15(10-20)16(17)5-4-13(12)8-18/h12-17H,2-11,21H2,1H3
InChIKeyFESMABXNBXGUDV-UHFFFAOYSA-N
MW515.26 g/mol
LogP5.29
Rot. Bonds3

About [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine

[5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine (PubChem CID 138533887) has the molecular formula C18H31I2N and a molecular weight of 515.26 g/mol. Its IUPAC name is [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine.

Molecular Properties

Compound Name[5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine
PubChem CID138533887
Molecular FormulaC18H31I2N
Molecular Weight515.26 g/mol
Exact Mass515.05
IUPAC Name[5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine
SMILESCC1(CN)CC2CCC(CI)C3CC(CI)C3CCC2C1
InChIInChI=1S/C18H31I2N/c1-18(11-21)7-12-2-3-14(9-19)17-6-15(10-20)16(17)5-4-13(12)8-18/h12-17H,2-11,21H2,1H3
InChIKeyFESMABXNBXGUDV-UHFFFAOYSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.26
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine?
The IUPAC name of [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine (CID 138533887) is [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine.
What is the SMILES notation for [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine?
The canonical SMILES for [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine is CC1(CN)CC2CCC(CI)C3CC(CI)C3CCC2C1.
What is the InChIKey of [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine?
The InChIKey is FESMABXNBXGUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31I2N/c1-18(11-21)7-12-2-3-14(9-19)17-6-15(10-20)16(17)5-4-13(12)8-18/h12-17H,2-11,21H2,1H3.
What are the key properties of [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine?
[5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine has a molecular weight of 515.26 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-bis(iodomethyl)-13-methyl-13-tricyclo[9.3.0.04,7]tetradecanyl]methanamine is sourced from PubChem (CID 138533887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).