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

C56H84N12O4 — CID 101429584

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

2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine (PubChem CID 101429584) has the molecular formula C56H84N12O4 and a molecular weight of 989.37 g/mol. Its IUPAC name is 2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine.

Molecular Properties

• Compound Name: 2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine
• PubChem CID: 101429584
• Molecular Formula: C56H84N12O4
• Molecular Weight: 989.37 g/mol
• Exact Mass: 988.67
• IUPAC Name: 2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine
• SMILES: CCCCCCOc1c2cc(N=C(N)N)cc1Cc1cc(N=C(N)N)cc(c1OCCCCCC)Cc1cc(N=C(N)N)cc(c1OCCCCCC)Cc1cc(N=C(N)N)cc(c1OCCCCCC)C2
• InChI: InChI=1S/C56H84N12O4/c1-5-9-13-17-21-69-49-37-25-39-31-46(66-54(59)60)33-41(50(39)70-22-18-14-10-6-2)27-43-35-48(68-56(63)64)36-44(52(43)72-24-20-16-12-8-4)28-42-34-47(67-55(61)62)32-40(51(42)71-23-19-15-11-7-3)26-38(49)30-45(29-37)65-53(57)58/h29-36H,5-28H2,1-4H3,(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68)
• InChIKey: XYWQCEMGHRUIKE-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 294.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.37
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-25,26,27,28-tetrahexoxy-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]guanidine?

The IUPAC name of 2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine (CID 101429584) is 2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine.

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

The canonical SMILES for 2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine is CCCCCCOc1c2cc(N=C(N)N)cc1Cc1cc(N=C(N)N)cc(c1OCCCCCC)Cc1cc(N=C(N)N)cc(c1OCCCCCC)Cc1cc(N=C(N)N)cc(c1OCCCCCC)C2.

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

The InChIKey is XYWQCEMGHRUIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N12O4/c1-5-9-13-17-21-69-49-37-25-39-31-46(66-54(59)60)33-41(50(39)70-22-18-14-10-6-2)27-43-35-48(68-56(63)64)36-44(52(43)72-24-20-16-12-8-4)28-42-34-47(67-55(61)62)32-40(51(42)71-23-19-15-11-7-3)26-38(49)30-45(29-37)65-53(57)58/h29-36H,5-28H2,1-4H3,(H4,57,58,65)(H4,59,60,66)(H4,61,62,67)(H4,63,64,68).

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

2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-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]guanidine has a molecular weight of 989.37 g/mol, XLogP of 9.82, 28 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)-25,26,27,28-tetrahexoxy-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]guanidine is sourced from PubChem (CID 101429584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).