(1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane

C20H38N3+3 — CID 19181340

IUPAC(1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane
SMILESC1CC[C@H]([C@@]23C[C@H](C[C@H]4CCC[NH2+][C@H]42)[C@@H]2CCCC[NH+]2C3)[NH2+]C1
InChIInChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+3/t15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyYUKCLPPRYNXRAF-YRIPFXIYSA-Q
MW320.55 g/mol
LogP-0.71
Rot. Bonds1

About (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane

(1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane (PubChem CID 19181340) has the molecular formula C20H38N3+3 and a molecular weight of 320.55 g/mol. Its IUPAC name is (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane.

Molecular Properties

Compound Name(1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane
PubChem CID19181340
Molecular FormulaC20H38N3+3
Molecular Weight320.55 g/mol
Exact Mass320.30
IUPAC Name(1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane
SMILESC1CC[C@H]([C@@]23C[C@H](C[C@H]4CCC[NH2+][C@H]42)[C@@H]2CCCC[NH+]2C3)[NH2+]C1
InChIInChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+3/t15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyYUKCLPPRYNXRAF-YRIPFXIYSA-Q
XLogP-0.71
TPSA37.66 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Analyze (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
The IUPAC name of (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane (CID 19181340) is (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane.
What is the SMILES notation for (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
The canonical SMILES for (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane is C1CC[C@H]([C@@]23C[C@H](C[C@H]4CCC[NH2+][C@H]42)[C@@H]2CCCC[NH+]2C3)[NH2+]C1.
What is the InChIKey of (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
The InChIKey is YUKCLPPRYNXRAF-YRIPFXIYSA-Q. The full InChI is InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+3/t15-,16+,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane?
(1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane has a molecular weight of 320.55 g/mol, XLogP of -0.71, 1 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,9S,10S)-1-[(2R)-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.02,7.010,15]heptadecane is sourced from PubChem (CID 19181340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).