(1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]

C17H26N+ — CID 1427474

IUPAC(1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]
SMILESC[C@@H]1[NH2+]C2(CCCCC2)C[C@H](C)c2ccccc21
InChIInChI=1S/C17H25N/c1-13-12-17(10-6-3-7-11-17)18-14(2)16-9-5-4-8-15(13)16/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyMLKXKMPAUIUUOA-KBPBESRZSA-O
MW244.40 g/mol
LogP3.52
Rot. Bonds

About (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]

(1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane] (PubChem CID 1427474) has the molecular formula C17H26N+ and a molecular weight of 244.40 g/mol. Its IUPAC name is (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane].

Molecular Properties

Compound Name(1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]
PubChem CID1427474
Molecular FormulaC17H26N+
Molecular Weight244.40 g/mol
Exact Mass244.21
IUPAC Name(1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]
SMILESC[C@@H]1[NH2+]C2(CCCCC2)C[C@H](C)c2ccccc21
InChIInChI=1S/C17H25N/c1-13-12-17(10-6-3-7-11-17)18-14(2)16-9-5-4-8-15(13)16/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3/p+1/t13-,14-/m0/s1
InChIKeyMLKXKMPAUIUUOA-KBPBESRZSA-O
XLogP3.52
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The IUPAC name of (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane] (CID 1427474) is (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane].
What is the SMILES notation for (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The canonical SMILES for (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane] is C[C@@H]1[NH2+]C2(CCCCC2)C[C@H](C)c2ccccc21.
What is the InChIKey of (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The InChIKey is MLKXKMPAUIUUOA-KBPBESRZSA-O. The full InChI is InChI=1S/C17H25N/c1-13-12-17(10-6-3-7-11-17)18-14(2)16-9-5-4-8-15(13)16/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3/p+1/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
(1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane] has a molecular weight of 244.40 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-dimethylspiro[1,2,4,5-tetrahydro-2-benzazepin-2-ium-3,1'-cyclohexane] is sourced from PubChem (CID 1427474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).