(2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide

C13H31Br2N3 — CID 139190526

IUPAC(2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide
SMILESCC(C)[C@H]1C[NH+](C)C[C@H](C)[NH+](C)CCN1C.[Br-].[Br-]
InChIInChI=1S/C13H29N3.2BrH/c1-11(2)13-10-14(4)9-12(3)15(5)7-8-16(13)6;;/h11-13H,7-10H2,1-6H3;2*1H/t12-,13+;;/m0../s1
InChIKeyCZRQBEFULFDXNO-CQSOCPNPSA-N
MW389.22 g/mol
LogP-7.62
Rot. Bonds1

About (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide

(2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide (PubChem CID 139190526) has the molecular formula C13H31Br2N3 and a molecular weight of 389.22 g/mol. Its IUPAC name is (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide.

Molecular Properties

Compound Name(2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide
PubChem CID139190526
Molecular FormulaC13H31Br2N3
Molecular Weight389.22 g/mol
Exact Mass387.09
IUPAC Name(2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide
SMILESCC(C)[C@H]1C[NH+](C)C[C@H](C)[NH+](C)CCN1C.[Br-].[Br-]
InChIInChI=1S/C13H29N3.2BrH/c1-11(2)13-10-14(4)9-12(3)15(5)7-8-16(13)6;;/h11-13H,7-10H2,1-6H3;2*1H/t12-,13+;;/m0../s1
InChIKeyCZRQBEFULFDXNO-CQSOCPNPSA-N
XLogP-7.62
TPSA12.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 5-7.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide with MolForge

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Related Compounds

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1,2,2-trimethyl-4-propan-2-ylazetidine
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(4S)-1,2,2-trimethyl-4-propan-2-ylazetidine
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2,6-dimethyl-7-propan-2-yl-1,4-diazabicyclo[2.2.2]octane
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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide?
The IUPAC name of (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide (CID 139190526) is (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide.
What is the SMILES notation for (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide?
The canonical SMILES for (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide is CC(C)[C@H]1C[NH+](C)C[C@H](C)[NH+](C)CCN1C.[Br-].[Br-].
What is the InChIKey of (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide?
The InChIKey is CZRQBEFULFDXNO-CQSOCPNPSA-N. The full InChI is InChI=1S/C13H29N3.2BrH/c1-11(2)13-10-14(4)9-12(3)15(5)7-8-16(13)6;;/h11-13H,7-10H2,1-6H3;2*1H/t12-,13+;;/m0../s1.
What are the key properties of (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide?
(2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide has a molecular weight of 389.22 g/mol, XLogP of -7.62, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-1,2,4,7-tetramethyl-6-propan-2-yl-1,4,7-triazonane-1,4-diium dibromide is sourced from PubChem (CID 139190526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).