2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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

C64H72N16O4 — CID 45273300

IUPAC2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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
SMILESCc1ccc(-c2ccc(COc3c4cc(CCN=C(N)N)cc3Cc3cc(CCN=C(N)N)cc(c3O)Cc3cc(CCN=C(N)N)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN=C(N)N)cc(c3O)C4)cn2)nc1
InChIInChI=1S/C64H72N16O4/c1-37-3-7-53(77-31-37)55-9-5-43(33-79-55)35-83-59-49-23-41(13-17-75-63(69)70)24-50(59)28-46-20-40(12-16-74-62(67)68)22-48(58(46)82)30-52-26-42(14-18-76-64(71)72)25-51(29-47-21-39(11-15-73-61(65)66)19-45(27-49)57(47)81)60(52)84-36-44-6-10-56(80-34-44)54-8-4-38(2)32-78-54/h3-10,19-26,31-34,81-82H,11-18,27-30,35-36H2,1-2H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)
InChIKeyVRQGDMVNZLZUDH-UHFFFAOYSA-N
MW1129.39 g/mol
LogP5.73
Rot. Bonds20

About 2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 45273300) has the molecular formula C64H72N16O4 and a molecular weight of 1129.39 g/mol. Its IUPAC name is 2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 CID45273300
Molecular FormulaC64H72N16O4
Molecular Weight1129.39 g/mol
Exact Mass1128.59
IUPAC Name2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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
SMILESCc1ccc(-c2ccc(COc3c4cc(CCN=C(N)N)cc3Cc3cc(CCN=C(N)N)cc(c3O)Cc3cc(CCN=C(N)N)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN=C(N)N)cc(c3O)C4)cn2)nc1
InChIInChI=1S/C64H72N16O4/c1-37-3-7-53(77-31-37)55-9-5-43(33-79-55)35-83-59-49-23-41(13-17-75-63(69)70)24-50(59)28-46-20-40(12-16-74-62(67)68)22-48(58(46)82)30-52-26-42(14-18-76-64(71)72)25-51(29-47-21-39(11-15-73-61(65)66)19-45(27-49)57(47)81)60(52)84-36-44-6-10-56(80-34-44)54-8-4-38(2)32-78-54/h3-10,19-26,31-34,81-82H,11-18,27-30,35-36H2,1-2H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)
InChIKeyVRQGDMVNZLZUDH-UHFFFAOYSA-N
XLogP5.73
TPSA368.08 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.39
LogP ≤ 55.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 45273300) is 2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 Cc1ccc(-c2ccc(COc3c4cc(CCN=C(N)N)cc3Cc3cc(CCN=C(N)N)cc(c3O)Cc3cc(CCN=C(N)N)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCN=C(N)N)cc(c3O)C4)cn2)nc1.
What is the InChIKey of 2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 VRQGDMVNZLZUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72N16O4/c1-37-3-7-53(77-31-37)55-9-5-43(33-79-55)35-83-59-49-23-41(13-17-75-63(69)70)24-50(59)28-46-20-40(12-16-74-62(67)68)22-48(58(46)82)30-52-26-42(14-18-76-64(71)72)25-51(29-47-21-39(11-15-73-61(65)66)19-45(27-49)57(47)81)60(52)84-36-44-6-10-56(80-34-44)54-8-4-38(2)32-78-54/h3-10,19-26,31-34,81-82H,11-18,27-30,35-36H2,1-2H3,(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76).
What are the key properties of 2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 1129.39 g/mol, XLogP of 5.73, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-bis[[6-(5-methyl-2-pyridinyl)-3-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 45273300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).