11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine

C54H74N14O4 — CID 100933846

About 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine

11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine (PubChem CID 100933846) has the molecular formula C54H74N14O4 and a molecular weight of 983.28 g/mol. Its IUPAC name is 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine.

Molecular Properties

• Compound Name: 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine
• PubChem CID: 100933846
• Molecular Formula: C54H74N14O4
• Molecular Weight: 983.28 g/mol
• Exact Mass: 982.60
• IUPAC Name: 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine
• SMILES: CCCCNc1nc(N)nc(Nc2cc3c(OC(C)C)c(c2)Cc2cc(N)cc(c2OC(C)C)Cc2cc(Nc4nc(N)nc(NCCCC)n4)cc(c2OC(C)C)Cc2cc(N)cc(c2OC(C)C)C3)n1
• InChI: InChI=1S/C54H74N14O4/c1-11-13-15-59-51-63-49(57)65-53(67-51)61-43-25-37-17-33-21-41(55)23-35(45(33)69-29(3)4)19-39-27-44(62-54-66-50(58)64-52(68-54)60-16-14-12-2)28-40(48(39)72-32(9)10)20-36-24-42(56)22-34(46(36)70-30(5)6)18-38(26-43)47(37)71-31(7)8/h21-32H,11-20,55-56H2,1-10H3,(H4,57,59,61,63,65,67)(H4,58,60,62,64,66,68)
• InChIKey: GWBHHCIJVPWISI-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 266.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.28
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine?

The IUPAC name of 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine (CID 100933846) is 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine.

What is the SMILES notation for 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine?

The canonical SMILES for 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine is CCCCNc1nc(N)nc(Nc2cc3c(OC(C)C)c(c2)Cc2cc(N)cc(c2OC(C)C)Cc2cc(Nc4nc(N)nc(NCCCC)n4)cc(c2OC(C)C)Cc2cc(N)cc(c2OC(C)C)C3)n1.

What is the InChIKey of 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine?

The InChIKey is GWBHHCIJVPWISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N14O4/c1-11-13-15-59-51-63-49(57)65-53(67-51)61-43-25-37-17-33-21-41(55)23-35(45(33)69-29(3)4)19-39-27-44(62-54-66-50(58)64-52(68-54)60-16-14-12-2)28-40(48(39)72-32(9)10)20-36-24-42(56)22-34(46(36)70-30(5)6)18-38(26-43)47(37)71-31(7)8/h21-32H,11-20,55-56H2,1-10H3,(H4,57,59,61,63,65,67)(H4,58,60,62,64,66,68).

What are the key properties of 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine?

11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine has a molecular weight of 983.28 g/mol, XLogP of 10.12, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 11-N,23-N-bis[4-amino-6-(butylamino)-1,3,5-triazin-2-yl]-25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetramine is sourced from PubChem (CID 100933846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).