25,26,27,28-tetrapropoxypentacyclo[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

C40H52N4O4 — CID 15362999

About 25,26,27,28-tetrapropoxypentacyclo[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

25,26,27,28-tetrapropoxypentacyclo[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 15362999) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is 25,26,27,28-tetrapropoxypentacyclo[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: 25,26,27,28-tetrapropoxypentacyclo[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: 15362999
• Molecular Formula: C40H52N4O4
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.40
• IUPAC Name: 25,26,27,28-tetrapropoxypentacyclo[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: CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCC)C2
• InChI: InChI=1S/C40H52N4O4/c1-5-9-45-37-25-13-27-19-34(42)21-29(38(27)46-10-6-2)15-31-23-36(44)24-32(40(31)48-12-8-4)16-30-22-35(43)20-28(39(30)47-11-7-3)14-26(37)18-33(41)17-25/h17-24H,5-16,41-44H2,1-4H3
• InChIKey: MPJZUXUJUVQTPE-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 141.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrapropoxypentacyclo[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 25,26,27,28-tetrapropoxypentacyclo[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 15362999) is 25,26,27,28-tetrapropoxypentacyclo[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 25,26,27,28-tetrapropoxypentacyclo[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 25,26,27,28-tetrapropoxypentacyclo[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 CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCC)C2.

What is the InChIKey of 25,26,27,28-tetrapropoxypentacyclo[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 MPJZUXUJUVQTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-5-9-45-37-25-13-27-19-34(42)21-29(38(27)46-10-6-2)15-31-23-36(44)24-32(40(31)48-12-8-4)16-30-22-35(43)20-28(39(30)47-11-7-3)14-26(37)18-33(41)17-25/h17-24H,5-16,41-44H2,1-4H3.

What are the key properties of 25,26,27,28-tetrapropoxypentacyclo[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?

25,26,27,28-tetrapropoxypentacyclo[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 652.88 g/mol, XLogP of 7.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25,26,27,28-tetrapropoxypentacyclo[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 15362999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).