2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol

C24H33N6O2+ — CID 123193698

IUPAC2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(CCC[N+]2(C)CCCCC2)nn2ccccc12
InChIInChI=1S/C24H33N6O2/c1-30(11-5-2-6-12-30)13-7-8-20-24(22-9-3-4-10-29(22)28-20)27-21-17-23(32-15-14-31)19(26)16-18(21)25/h3-4,9-10,16-17,25,31H,2,5-8,11-15,26H2,1H3/q+1/b25-18+,27-21+
InChIKeyWTRQPEULOIUAKB-NVBHMFAJSA-N
MW437.57 g/mol
LogP2.74
Rot. Bonds8

About 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol

2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol (PubChem CID 123193698) has the molecular formula C24H33N6O2+ and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
PubChem CID123193698
Molecular FormulaC24H33N6O2+
Molecular Weight437.57 g/mol
Exact Mass437.27
IUPAC Name2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(CCC[N+]2(C)CCCCC2)nn2ccccc12
InChIInChI=1S/C24H33N6O2/c1-30(11-5-2-6-12-30)13-7-8-20-24(22-9-3-4-10-29(22)28-20)27-21-17-23(32-15-14-31)19(26)16-18(21)25/h3-4,9-10,16-17,25,31H,2,5-8,11-15,26H2,1H3/q+1/b25-18+,27-21+
InChIKeyWTRQPEULOIUAKB-NVBHMFAJSA-N
XLogP2.74
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The IUPAC name of 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol (CID 123193698) is 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol.
What is the SMILES notation for 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The canonical SMILES for 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol is [H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(CCC[N+]2(C)CCCCC2)nn2ccccc12.
What is the InChIKey of 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The InChIKey is WTRQPEULOIUAKB-NVBHMFAJSA-N. The full InChI is InChI=1S/C24H33N6O2/c1-30(11-5-2-6-12-30)13-7-8-20-24(22-9-3-4-10-29(22)28-20)27-21-17-23(32-15-14-31)19(26)16-18(21)25/h3-4,9-10,16-17,25,31H,2,5-8,11-15,26H2,1H3/q+1/b25-18+,27-21+.
What are the key properties of 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol has a molecular weight of 437.57 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-imino-3-[2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol is sourced from PubChem (CID 123193698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).