2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride

C21H31Cl2N5 — CID 70623090

IUPAC2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(CN=C(N)N)C1)[C@@H]32.Cl.Cl
InChIInChI=1S/C21H29N5.2ClH/c1-2-21-9-5-10-25-11-8-16-15-6-3-4-7-17(15)26(18(16)19(21)25)14(12-21)13-24-20(22)23;;/h3-4,6-7,14,19H,2,5,8-13H2,1H3,(H4,22,23,24);2*1H/t14?,19-,21+;;/m1../s1
InChIKeyGDDDGKFZOXKJDK-UCLVNEAOSA-N
MW424.42 g/mol
LogP3.79
Rot. Bonds3

About 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride

2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride (PubChem CID 70623090) has the molecular formula C21H31Cl2N5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride
PubChem CID70623090
Molecular FormulaC21H31Cl2N5
Molecular Weight424.42 g/mol
Exact Mass423.20
IUPAC Name2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)C(CN=C(N)N)C1)[C@@H]32.Cl.Cl
InChIInChI=1S/C21H29N5.2ClH/c1-2-21-9-5-10-25-11-8-16-15-6-3-4-7-17(15)26(18(16)19(21)25)14(12-21)13-24-20(22)23;;/h3-4,6-7,14,19H,2,5,8-13H2,1H3,(H4,22,23,24);2*1H/t14?,19-,21+;;/m1../s1
InChIKeyGDDDGKFZOXKJDK-UCLVNEAOSA-N
XLogP3.79
TPSA72.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride?
The IUPAC name of 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride (CID 70623090) is 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride is CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(CN=C(N)N)C1)[C@@H]32.Cl.Cl.
What is the InChIKey of 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride?
The InChIKey is GDDDGKFZOXKJDK-UCLVNEAOSA-N. The full InChI is InChI=1S/C21H29N5.2ClH/c1-2-21-9-5-10-25-11-8-16-15-6-3-4-7-17(15)26(18(16)19(21)25)14(12-21)13-24-20(22)23;;/h3-4,6-7,14,19H,2,5,8-13H2,1H3,(H4,22,23,24);2*1H/t14?,19-,21+;;/m1../s1.
What are the key properties of 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride?
2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride has a molecular weight of 424.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]methyl]guanidine;dihydrochloride is sourced from PubChem (CID 70623090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).