2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine

C48H68N12O4 — CID 139253495

About 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine

2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine (PubChem CID 139253495) has the molecular formula C48H68N12O4 and a molecular weight of 877.15 g/mol. Its IUPAC name is 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine
• PubChem CID: 139253495
• Molecular Formula: C48H68N12O4
• Molecular Weight: 877.15 g/mol
• Exact Mass: 876.55
• IUPAC Name: 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine
• SMILES: CCCOc1c2cc(CN=C(N)N)cc1Cc1cc(CN=C(N)N)cc(c1OCCC)Cc1cc(CN=C(N)N)cc(c1OCCC)Cc1cc(CN=C(N)N)cc(c1OCCC)C2
• InChI: InChI=1S/C48H68N12O4/c1-5-9-61-41-33-13-29(25-57-45(49)50)14-34(41)22-36-16-31(27-59-47(53)54)18-38(43(36)63-11-7-3)24-40-20-32(28-60-48(55)56)19-39(44(40)64-12-8-4)23-37-17-30(26-58-46(51)52)15-35(21-33)42(37)62-10-6-2/h13-20H,5-12,21-28H2,1-4H3,(H4,49,50,57)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60)
• InChIKey: WUBIPTSYVVDJSO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 294.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.15
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine?

The IUPAC name of 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine (CID 139253495) is 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine.

What is the SMILES notation for 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine?

The canonical SMILES for 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine is CCCOc1c2cc(CN=C(N)N)cc1Cc1cc(CN=C(N)N)cc(c1OCCC)Cc1cc(CN=C(N)N)cc(c1OCCC)Cc1cc(CN=C(N)N)cc(c1OCCC)C2.

What is the InChIKey of 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine?

The InChIKey is WUBIPTSYVVDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N12O4/c1-5-9-61-41-33-13-29(25-57-45(49)50)14-34(41)22-36-16-31(27-59-47(53)54)18-38(43(36)63-11-7-3)24-40-20-32(28-60-48(55)56)19-39(44(40)64-12-8-4)23-37-17-30(26-58-46(51)52)15-35(21-33)42(37)62-10-6-2/h13-20H,5-12,21-28H2,1-4H3,(H4,49,50,57)(H4,51,52,58)(H4,53,54,59)(H4,55,56,60).

What are the key properties of 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine?

2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine has a molecular weight of 877.15 g/mol, XLogP of 4.61, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-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]methyl]guanidine is sourced from PubChem (CID 139253495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).