tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium

C72H100N5+5 — CID 155811978

IUPACtetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium
SMILESc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(C[N+](Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)(Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C72H96N5/c1-5-49(41-73-69-29-57-17-58(30-69)19-59(18-57)31-69)13-53(9-1)45-77(46-54-10-2-6-50(14-54)42-74-70-32-60-20-61(33-70)22-62(21-60)34-70,47-55-11-3-7-51(15-55)43-75-71-35-63-23-64(36-71)25-65(24-63)37-71)48-56-12-4-8-52(16-56)44-76-72-38-66-26-67(39-72)28-68(27-66)40-72/h1-16,57-68,73-76H,17-48H2/q+1/p+4
InChIKeyPVVXNXLGIJPNLQ-UHFFFAOYSA-R
MW1035.63 g/mol
LogP10.73
Rot. Bonds20

About tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium

tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium (PubChem CID 155811978) has the molecular formula C72H100N5+5 and a molecular weight of 1035.63 g/mol. Its IUPAC name is tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Nametetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium
PubChem CID155811978
Molecular FormulaC72H100N5+5
Molecular Weight1035.63 g/mol
Exact Mass1034.80
IUPAC Nametetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium
SMILESc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(C[N+](Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)(Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C72H96N5/c1-5-49(41-73-69-29-57-17-58(30-69)19-59(18-57)31-69)13-53(9-1)45-77(46-54-10-2-6-50(14-54)42-74-70-32-60-20-61(33-70)22-62(21-60)34-70,47-55-11-3-7-51(15-55)43-75-71-35-63-23-64(36-71)25-65(24-63)37-71)48-56-12-4-8-52(16-56)44-76-72-38-66-26-67(39-72)28-68(27-66)40-72/h1-16,57-68,73-76H,17-48H2/q+1/p+4
InChIKeyPVVXNXLGIJPNLQ-UHFFFAOYSA-R
XLogP10.73
TPSA66.44 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.63
LogP ≤ 510.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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 tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium?
The IUPAC name of tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium (CID 155811978) is tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium.
What is the SMILES notation for tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium?
The canonical SMILES for tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium is c1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(C[N+](Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)(Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)Cc2cccc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium?
The InChIKey is PVVXNXLGIJPNLQ-UHFFFAOYSA-R. The full InChI is InChI=1S/C72H96N5/c1-5-49(41-73-69-29-57-17-58(30-69)19-59(18-57)31-69)13-53(9-1)45-77(46-54-10-2-6-50(14-54)42-74-70-32-60-20-61(33-70)22-62(21-60)34-70,47-55-11-3-7-51(15-55)43-75-71-35-63-23-64(36-71)25-65(24-63)37-71)48-56-12-4-8-52(16-56)44-76-72-38-66-26-67(39-72)28-68(27-66)40-72/h1-16,57-68,73-76H,17-48H2/q+1/p+4.
What are the key properties of tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium?
tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium has a molecular weight of 1035.63 g/mol, XLogP of 10.73, 20 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[[3-[(1-adamantylazaniumyl)methyl]phenyl]methyl]azanium is sourced from PubChem (CID 155811978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).