(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene

C21H29N2+ — CID 6984827

IUPAC(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene
SMILESc1cc2c(cc1C1CCCCC1)c1c3n2CC[NH2+][C@H]3CCCC1
InChIInChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-5-9-19-21(17)23(20)13-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2/p+1/t19-/m0/s1
InChIKeyYWYLDQOXACQSKT-IBGZPJMESA-O
MW309.48 g/mol
LogP4.03
Rot. Bonds1

About (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene

(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene (PubChem CID 6984827) has the molecular formula C21H29N2+ and a molecular weight of 309.48 g/mol. Its IUPAC name is (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene.

Molecular Properties

Compound Name(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene
PubChem CID6984827
Molecular FormulaC21H29N2+
Molecular Weight309.48 g/mol
Exact Mass309.23
IUPAC Name(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene
SMILESc1cc2c(cc1C1CCCCC1)c1c3n2CC[NH2+][C@H]3CCCC1
InChIInChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-5-9-19-21(17)23(20)13-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2/p+1/t19-/m0/s1
InChIKeyYWYLDQOXACQSKT-IBGZPJMESA-O
XLogP4.03
TPSA21.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-amine
CID 6934280
1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid
CID 3297145
14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 3137842
(5S)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carbohydrazide
CID 7542883
(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde
CID 2246137
1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl(phenyl)methanol chloride
CID 44654830
ethyl (5R)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylate
CID 6935927
3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile
CID 2058629
6-cyclohexyl-9-ethyl-1,2,3,4-tetrahydrocarbazol-1-ol
CID 2880220
1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-piperidin-1-ylethanone
CID 981141
2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
CID 2829169
1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-(diethylamino)ethanone
CID 1008313

Frequently Asked Questions

What is the IUPAC name of (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene?
The IUPAC name of (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene (CID 6984827) is (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene.
What is the SMILES notation for (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene?
The canonical SMILES for (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene is c1cc2c(cc1C1CCCCC1)c1c3n2CC[NH2+][C@H]3CCCC1.
What is the InChIKey of (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene?
The InChIKey is YWYLDQOXACQSKT-IBGZPJMESA-O. The full InChI is InChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-5-9-19-21(17)23(20)13-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2/p+1/t19-/m0/s1.
What are the key properties of (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene?
(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene has a molecular weight of 309.48 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene is sourced from PubChem (CID 6984827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).