2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine

C66H73F3N16O6 — CID 45269029

IUPAC2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine
SMILESCc1cccc(-c2cccc(COc3c4cc(CCN=C(N)N)cc3Cc3cc(CCN=C(N)N)cc(c3O)Cc3cc(CCN=C(N)N)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN=C(N)N)cc(c3O)C4)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C64H72N16O4.C2HF3O2/c1-37-7-3-11-53(77-37)55-13-5-9-51(79-55)35-83-59-47-27-41(17-21-75-63(69)70)28-48(59)32-44-24-40(16-20-74-62(67)68)26-46(58(44)82)34-50-30-42(18-22-76-64(71)72)29-49(33-45-25-39(15-19-73-61(65)66)23-43(31-47)57(45)81)60(50)84-36-52-10-6-14-56(80-52)54-12-4-8-38(2)78-54;3-2(4,5)1(6)7/h3-14,23-30,81-82H,15-22,31-36H2,1-2H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76);(H,6,7)
InChIKeyBQJOZARAIGCTAI-UHFFFAOYSA-N
MW1243.41 g/mol
LogP6.36
Rot. Bonds20

About 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine

2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine (PubChem CID 45269029) has the molecular formula C66H73F3N16O6 and a molecular weight of 1243.41 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine
PubChem CID45269029
Molecular FormulaC66H73F3N16O6
Molecular Weight1243.41 g/mol
Exact Mass1242.59
IUPAC Name2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine
SMILESCc1cccc(-c2cccc(COc3c4cc(CCN=C(N)N)cc3Cc3cc(CCN=C(N)N)cc(c3O)Cc3cc(CCN=C(N)N)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN=C(N)N)cc(c3O)C4)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C64H72N16O4.C2HF3O2/c1-37-7-3-11-53(77-37)55-13-5-9-51(79-55)35-83-59-47-27-41(17-21-75-63(69)70)28-48(59)32-44-24-40(16-20-74-62(67)68)26-46(58(44)82)34-50-30-42(18-22-76-64(71)72)29-49(33-45-25-39(15-19-73-61(65)66)23-43(31-47)57(45)81)60(50)84-36-52-10-6-14-56(80-52)54-12-4-8-38(2)78-54;3-2(4,5)1(6)7/h3-14,23-30,81-82H,15-22,31-36H2,1-2H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76);(H,6,7)
InChIKeyBQJOZARAIGCTAI-UHFFFAOYSA-N
XLogP6.36
TPSA405.38 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.41
LogP ≤ 56.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine (CID 45269029) is 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine is Cc1cccc(-c2cccc(COc3c4cc(CCN=C(N)N)cc3Cc3cc(CCN=C(N)N)cc(c3O)Cc3cc(CCN=C(N)N)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCN=C(N)N)cc(c3O)C4)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine?
The InChIKey is BQJOZARAIGCTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72N16O4.C2HF3O2/c1-37-7-3-11-53(77-37)55-13-5-9-51(79-55)35-83-59-47-27-41(17-21-75-63(69)70)28-48(59)32-44-24-40(16-20-74-62(67)68)26-46(58(44)82)34-50-30-42(18-22-76-64(71)72)29-49(33-45-25-39(15-19-73-61(65)66)23-43(31-47)57(45)81)60(50)84-36-52-10-6-14-56(80-52)54-12-4-8-38(2)78-54;3-2(4,5)1(6)7/h3-14,23-30,81-82H,15-22,31-36H2,1-2H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine?
2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine has a molecular weight of 1243.41 g/mol, XLogP of 6.36, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]ethyl]guanidine is sourced from PubChem (CID 45269029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).