(2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene

C20H29N2+ — CID 1403321

IUPAC(2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene
SMILESCCC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCC[NH+]2C1
InChIInChI=1S/C20H28N2/c1-3-7-15-11-12-20(2)19-17(9-6-13-22(20)14-15)16-8-4-5-10-18(16)21-19/h4-5,8,10,15,21H,3,6-7,9,11-14H2,1-2H3/p+1/t15-,20-/m0/s1
InChIKeyOWJXGLSBEBNLMI-YWZLYKJASA-O
MW297.47 g/mol
LogP3.42
Rot. Bonds2

About (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene

(2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene (PubChem CID 1403321) has the molecular formula C20H29N2+ and a molecular weight of 297.47 g/mol. Its IUPAC name is (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene.

Molecular Properties

Compound Name(2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene
PubChem CID1403321
Molecular FormulaC20H29N2+
Molecular Weight297.47 g/mol
Exact Mass297.23
IUPAC Name(2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene
SMILESCCC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCC[NH+]2C1
InChIInChI=1S/C20H28N2/c1-3-7-15-11-12-20(2)19-17(9-6-13-22(20)14-15)16-8-4-5-10-18(16)21-19/h4-5,8,10,15,21H,3,6-7,9,11-14H2,1-2H3/p+1/t15-,20-/m0/s1
InChIKeyOWJXGLSBEBNLMI-YWZLYKJASA-O
XLogP3.42
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene?
The IUPAC name of (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene (CID 1403321) is (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene.
What is the SMILES notation for (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene?
The canonical SMILES for (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene is CCC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCC[NH+]2C1.
What is the InChIKey of (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene?
The InChIKey is OWJXGLSBEBNLMI-YWZLYKJASA-O. The full InChI is InChI=1S/C20H28N2/c1-3-7-15-11-12-20(2)19-17(9-6-13-22(20)14-15)16-8-4-5-10-18(16)21-19/h4-5,8,10,15,21H,3,6-7,9,11-14H2,1-2H3/p+1/t15-,20-/m0/s1.
What are the key properties of (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene?
(2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene has a molecular weight of 297.47 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-5-propyl-18-aza-7-azoniatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene is sourced from PubChem (CID 1403321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).