3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate

C24H24ClN3O5 — CID 169445133

IUPAC3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate
SMILES[2H]C([2H])([2H])C([2H])([2H])/[NH+]=c1\cc2oc3c4c5c(cc3nc-2c2ccccc12)CCCN5CCC4.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H23N3O.ClHO4/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21;2-1(3,4)5/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3;(H,2,3,4,5)/b25-19+;/i1D3,2D2;
InChIKeyHDJUFIJUNWBWGE-HWFIEJDBSA-N
MW474.96 g/mol
LogP-1.97
Rot. Bonds2

About 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate

3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate (PubChem CID 169445133) has the molecular formula C24H24ClN3O5 and a molecular weight of 474.96 g/mol. Its IUPAC name is 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate.

Molecular Properties

Compound Name3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate
PubChem CID169445133
Molecular FormulaC24H24ClN3O5
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate
SMILES[2H]C([2H])([2H])C([2H])([2H])/[NH+]=c1\cc2oc3c4c5c(cc3nc-2c2ccccc12)CCCN5CCC4.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H23N3O.ClHO4/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21;2-1(3,4)5/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3;(H,2,3,4,5)/b25-19+;/i1D3,2D2;
InChIKeyHDJUFIJUNWBWGE-HWFIEJDBSA-N
XLogP-1.97
TPSA135.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate?
The IUPAC name of 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate (CID 169445133) is 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate.
What is the SMILES notation for 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate?
The canonical SMILES for 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate is [2H]C([2H])([2H])C([2H])([2H])/[NH+]=c1\cc2oc3c4c5c(cc3nc-2c2ccccc12)CCCN5CCC4.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate?
The InChIKey is HDJUFIJUNWBWGE-HWFIEJDBSA-N. The full InChI is InChI=1S/C24H23N3O.ClHO4/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21;2-1(3,4)5/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3;(H,2,3,4,5)/b25-19+;/i1D3,2D2;.
What are the key properties of 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate?
3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate has a molecular weight of 474.96 g/mol, XLogP of -1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1(25),2(15),4,7,9,11,13,16-octaen-6-ylidene(1,1,2,2,2-pentadeuterioethyl)azanium perchlorate is sourced from PubChem (CID 169445133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).