4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

C56H98N6O4+2 — CID 101265994

IUPAC4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
SMILESCCCCCCCCCC1=C(C(=O)OCCCCOC(=O)C2=C(CCCCCCCCC)[NH2+]C3=[N+]4[C@H](CC[C@@H]24)C[C@H](CCCCCCC)N3)[C@@H]2CC[C@@H]3C[C@H](CCCCCCC)N=C(N1)N32
InChIInChI=1S/C56H96N6O4/c1-5-9-13-17-19-23-27-33-47-51(49-37-35-45-41-43(31-25-21-15-11-7-3)57-55(59-47)61(45)49)53(63)65-39-29-30-40-66-54(64)52-48(34-28-24-20-18-14-10-6-2)60-56-58-44(32-26-22-16-12-8-4)42-46-36-38-50(52)62(46)56/h43-46,49-50H,5-42H2,1-4H3,(H2,57,58,59,60,63,64)/p+2/t43-,44-,45+,46+,49-,50-/m0/s1
InChIKeyPGJKEEDNPFGRGP-PLRGSYOPSA-P
MW919.44 g/mol
LogP11.77
Rot. Bonds35

About 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate

4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate (PubChem CID 101265994) has the molecular formula C56H98N6O4+2 and a molecular weight of 919.44 g/mol. Its IUPAC name is 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate.

Molecular Properties

Compound Name4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
PubChem CID101265994
Molecular FormulaC56H98N6O4+2
Molecular Weight919.44 g/mol
Exact Mass918.76
IUPAC Name4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
SMILESCCCCCCCCCC1=C(C(=O)OCCCCOC(=O)C2=C(CCCCCCCCC)[NH2+]C3=[N+]4[C@H](CC[C@@H]24)C[C@H](CCCCCCC)N3)[C@@H]2CC[C@@H]3C[C@H](CCCCCCC)N=C(N1)N32
InChIInChI=1S/C56H96N6O4/c1-5-9-13-17-19-23-27-33-47-51(49-37-35-45-41-43(31-25-21-15-11-7-3)57-55(59-47)61(45)49)53(63)65-39-29-30-40-66-54(64)52-48(34-28-24-20-18-14-10-6-2)60-56-58-44(32-26-22-16-12-8-4)42-46-36-38-50(52)62(46)56/h43-46,49-50H,5-42H2,1-4H3,(H2,57,58,59,60,63,64)/p+2/t43-,44-,45+,46+,49-,50-/m0/s1
InChIKeyPGJKEEDNPFGRGP-PLRGSYOPSA-P
XLogP11.77
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.44
LogP ≤ 511.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(1R,4S,10S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxymethyl]phenyl]methyl (1R,4S,10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
CID 101266003
4-[(1S,4R,6S,10R)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]butyl hexanoate
CID 134158062
4-(diaminomethylideneamino)butyl (4S,5S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate
CID 134940580
9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-3-yl]nonyl (1S,4S,5R,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 102277161
4-[(1S,4R,6S,10R)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]butyl acetate
CID 71614668
methyl (1S,4R,5R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate chloride
CID 10692335
4-[(1S,4S,5R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carbonyl]oxybutylazanium;bis(2,2,2-trifluoroacetate)
CID 10930301
(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 15548608
methyl (1S,4R,10R)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
CID 100960888
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
[(2R)-7-[(1R,4S,6R,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-yl] (1S,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4,8(12)-diene-5-carboxylate dichloride
CID 45266473
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
The IUPAC name of 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate (CID 101265994) is 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate.
What is the SMILES notation for 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
The canonical SMILES for 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate is CCCCCCCCCC1=C(C(=O)OCCCCOC(=O)C2=C(CCCCCCCCC)[NH2+]C3=[N+]4[C@H](CC[C@@H]24)C[C@H](CCCCCCC)N3)[C@@H]2CC[C@@H]3C[C@H](CCCCCCC)N=C(N1)N32.
What is the InChIKey of 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
The InChIKey is PGJKEEDNPFGRGP-PLRGSYOPSA-P. The full InChI is InChI=1S/C56H96N6O4/c1-5-9-13-17-19-23-27-33-47-51(49-37-35-45-41-43(31-25-21-15-11-7-3)57-55(59-47)61(45)49)53(63)65-39-29-30-40-66-54(64)52-48(34-28-24-20-18-14-10-6-2)60-56-58-44(32-26-22-16-12-8-4)42-46-36-38-50(52)62(46)56/h43-46,49-50H,5-42H2,1-4H3,(H2,57,58,59,60,63,64)/p+2/t43-,44-,45+,46+,49-,50-/m0/s1.
What are the key properties of 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate?
4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate has a molecular weight of 919.44 g/mol, XLogP of 11.77, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S,10S)-10-heptyl-6-nonyl-9-aza-7,12-diazoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxybutyl (1R,4S,10S)-10-heptyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate is sourced from PubChem (CID 101265994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).