(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane

C26H36N4+2 — CID 139094644

IUPAC(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESCc1ccc(C[N@+]23CCN4CC[N@+]5(Cc6ccc(C)cc6)CCN(CC2)[C@H]3[C@H]45)cc1
InChIInChI=1S/C26H36N4/c1-21-3-7-23(8-4-21)19-29-15-11-27-14-18-30(20-24-9-5-22(2)6-10-24)16-12-28(13-17-29)26(30)25(27)29/h3-10,25-26H,11-20H2,1-2H3/q+2/t25-,26-,29-,30-/m1/s1
InChIKeyRSNYYCIHMUUTQN-OIWKEWRZSA-N
MW404.60 g/mol
LogP2.95
Rot. Bonds4

About (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane

(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane (PubChem CID 139094644) has the molecular formula C26H36N4+2 and a molecular weight of 404.60 g/mol. Its IUPAC name is (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane.

Molecular Properties

Compound Name(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane
PubChem CID139094644
Molecular FormulaC26H36N4+2
Molecular Weight404.60 g/mol
Exact Mass404.29
IUPAC Name(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESCc1ccc(C[N@+]23CCN4CC[N@+]5(Cc6ccc(C)cc6)CCN(CC2)[C@H]3[C@H]45)cc1
InChIInChI=1S/C26H36N4/c1-21-3-7-23(8-4-21)19-29-15-11-27-14-18-30(20-24-9-5-22(2)6-10-24)16-12-28(13-17-29)26(30)25(27)29/h3-10,25-26H,11-20H2,1-2H3/q+2/t25-,26-,29-,30-/m1/s1
InChIKeyRSNYYCIHMUUTQN-OIWKEWRZSA-N
XLogP2.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The IUPAC name of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane (CID 139094644) is (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane.
What is the SMILES notation for (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The canonical SMILES for (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane is Cc1ccc(C[N@+]23CCN4CC[N@+]5(Cc6ccc(C)cc6)CCN(CC2)[C@H]3[C@H]45)cc1.
What is the InChIKey of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
The InChIKey is RSNYYCIHMUUTQN-OIWKEWRZSA-N. The full InChI is InChI=1S/C26H36N4/c1-21-3-7-23(8-4-21)19-29-15-11-27-14-18-30(20-24-9-5-22(2)6-10-24)16-12-28(13-17-29)26(30)25(27)29/h3-10,25-26H,11-20H2,1-2H3/q+2/t25-,26-,29-,30-/m1/s1.
What are the key properties of (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane?
(1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane has a molecular weight of 404.60 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,13R,14R)-1,7-bis[(4-methylphenyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecane is sourced from PubChem (CID 139094644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).