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-dodecaen-4-amine

C40H49NO4 — CID 164667012

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-dodecaen-4-amine

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-dodecaen-4-amine (PubChem CID 164667012) has the molecular formula C40H49NO4 and a molecular weight of 607.84 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-dodecaen-4-amine.

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-dodecaen-4-amine
• PubChem CID: 164667012
• Molecular Formula: C40H49NO4
• Molecular Weight: 607.84 g/mol
• Exact Mass: 607.37
• 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-dodecaen-4-amine
• SMILES: CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1c(N)ccc(c1OCCC)Cc1cccc(c1OCCC)C2
• InChI: InChI=1S/C40H49NO4/c1-5-20-42-37-28-12-9-13-30(37)25-31-16-11-17-33(39(31)44-22-7-3)27-35-36(41)19-18-34(40(35)45-23-8-4)26-32-15-10-14-29(24-28)38(32)43-21-6-2/h9-19H,5-8,20-27,41H2,1-4H3
• InChIKey: USTAYPFDMBIRGG-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 62.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-dodecaen-4-amine?

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-dodecaen-4-amine (CID 164667012) 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-dodecaen-4-amine.

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-dodecaen-4-amine?

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-dodecaen-4-amine is CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1c(N)ccc(c1OCCC)Cc1cccc(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-dodecaen-4-amine?

The InChIKey is USTAYPFDMBIRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49NO4/c1-5-20-42-37-28-12-9-13-30(37)25-31-16-11-17-33(39(31)44-22-7-3)27-35-36(41)19-18-34(40(35)45-23-8-4)26-32-15-10-14-29(24-28)38(32)43-21-6-2/h9-19H,5-8,20-27,41H2,1-4H3.

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-dodecaen-4-amine?

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-dodecaen-4-amine has a molecular weight of 607.84 g/mol, XLogP of 9.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 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-dodecaen-4-amine is sourced from PubChem (CID 164667012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).