(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene

C16H28N3+ — CID 101399528

IUPAC(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCC(C)=CCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](C)NC(=[N+]23)N1
InChIInChI=1S/C16H27N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h5,12-15H,4,6-10H2,1-3H3,(H,17,18)/p+1/t12-,13-,14+,15+/m1/s1
InChIKeyHTDWIVAXBXFKBP-KBXIAJHMSA-O
MW262.42 g/mol
LogP2.38
Rot. Bonds3

About (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene

(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (PubChem CID 101399528) has the molecular formula C16H28N3+ and a molecular weight of 262.42 g/mol. Its IUPAC name is (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.

Molecular Properties

Compound Name(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
PubChem CID101399528
Molecular FormulaC16H28N3+
Molecular Weight262.42 g/mol
Exact Mass262.23
IUPAC Name(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
SMILESCC(C)=CCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](C)NC(=[N+]23)N1
InChIInChI=1S/C16H27N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h5,12-15H,4,6-10H2,1-3H3,(H,17,18)/p+1/t12-,13-,14+,15+/m1/s1
InChIKeyHTDWIVAXBXFKBP-KBXIAJHMSA-O
XLogP2.38
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,6R,10R)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 44195966
10-Methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595998
(3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596030
(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596228
11-Methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596436
(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653534
(3S,5R,9S,11R)-11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71653677
6-Hept-4-enyl-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 74947851
(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 101480506
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)guanidine
CID 109698713
N-[2-(cyclohexen-1-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110933730
N-[2-(cyclohexen-1-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110933731

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The IUPAC name of (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene (CID 101399528) is (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene.
What is the SMILES notation for (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The canonical SMILES for (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is CC(C)=CCC[C@@H]1C[C@@H]2CC[C@H]3C[C@@H](C)NC(=[N+]23)N1.
What is the InChIKey of (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
The InChIKey is HTDWIVAXBXFKBP-KBXIAJHMSA-O. The full InChI is InChI=1S/C16H27N3/c1-11(2)5-4-6-13-10-15-8-7-14-9-12(3)17-16(18-13)19(14)15/h5,12-15H,4,6-10H2,1-3H3,(H,17,18)/p+1/t12-,13-,14+,15+/m1/s1.
What are the key properties of (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene?
(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene has a molecular weight of 262.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene is sourced from PubChem (CID 101399528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).