4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine

C84H108N4O4 — CID 53473633

IUPAC4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine
SMILESCCCCCC1c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc1c(OC)cc2Nc1cc(C)ccc1C
InChIInChI=1S/C84H108N4O4/c1-17-21-25-29-61-65-45-70(82(90-14)49-77(65)85-73-41-53(5)33-37-57(73)9)63(31-27-23-19-3)67-47-72(84(92-16)51-79(67)87-75-43-55(7)35-39-59(75)11)64(32-28-24-20-4)68-48-71(83(91-15)52-80(68)88-76-44-56(8)36-40-60(76)12)62(30-26-22-18-2)66-46-69(61)81(89-13)50-78(66)86-74-42-54(6)34-38-58(74)10/h33-52,61-64,85-88H,17-32H2,1-16H3
InChIKeyTTXPCEOTUGYPQO-UHFFFAOYSA-N
MW1237.81 g/mol
LogP24.32
Rot. Bonds28

About 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine

4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine (PubChem CID 53473633) has the molecular formula C84H108N4O4 and a molecular weight of 1237.81 g/mol. Its IUPAC name is 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine.

Molecular Properties

Compound Name4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine
PubChem CID53473633
Molecular FormulaC84H108N4O4
Molecular Weight1237.81 g/mol
Exact Mass1236.84
IUPAC Name4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine
SMILESCCCCCC1c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc1c(OC)cc2Nc1cc(C)ccc1C
InChIInChI=1S/C84H108N4O4/c1-17-21-25-29-61-65-45-70(82(90-14)49-77(65)85-73-41-53(5)33-37-57(73)9)63(31-27-23-19-3)67-47-72(84(92-16)51-79(67)87-75-43-55(7)35-39-59(75)11)64(32-28-24-20-4)68-48-71(83(91-15)52-80(68)88-76-44-56(8)36-40-60(76)12)62(30-26-22-18-2)66-46-69(61)81(89-13)50-78(66)86-74-42-54(6)34-38-58(74)10/h33-52,61-64,85-88H,17-32H2,1-16H3
InChIKeyTTXPCEOTUGYPQO-UHFFFAOYSA-N
XLogP24.32
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.81
LogP ≤ 524.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine?
The IUPAC name of 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine (CID 53473633) is 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine.
What is the SMILES notation for 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine?
The canonical SMILES for 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine is CCCCCC1c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc(c(OC)cc2Nc2cc(C)ccc2C)C(CCCCC)c2cc1c(OC)cc2Nc1cc(C)ccc1C.
What is the InChIKey of 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine?
The InChIKey is TTXPCEOTUGYPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H108N4O4/c1-17-21-25-29-61-65-45-70(82(90-14)49-77(65)85-73-41-53(5)33-37-57(73)9)63(31-27-23-19-3)67-47-72(84(92-16)51-79(67)87-75-43-55(7)35-39-59(75)11)64(32-28-24-20-4)68-48-71(83(91-15)52-80(68)88-76-44-56(8)36-40-60(76)12)62(30-26-22-18-2)66-46-69(61)81(89-13)50-78(66)86-74-42-54(6)34-38-58(74)10/h33-52,61-64,85-88H,17-32H2,1-16H3.
What are the key properties of 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine?
4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine has a molecular weight of 1237.81 g/mol, XLogP of 24.32, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,10-N,16-N,22-N-tetrakis(2,5-dimethylphenyl)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetramine is sourced from PubChem (CID 53473633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).