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),16,18,22-undecaene-5,11,17,23-tetramine

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),16,18,22-undecaene-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),16,18,22-undecaene-5,11,17,23-tetramine (PubChem CID 153419096) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 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),16,18,22-undecaene-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),16,18,22-undecaene-5,11,17,23-tetramine
PubChem CID	153419096
Molecular Formula	C40H54N4O4
Molecular Weight	654.90 g/mol
Exact Mass	654.41
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),16,18,22-undecaene-5,11,17,23-tetramine
SMILES	CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCC)CC1C=C(N)C=C(C2)C1OCCC
InChI	InChI=1S/C40H54N4O4/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/h17-25,37H,5-16,41-44H2,1-4H3
InChIKey	FFBNAVIVNNAXSA-UHFFFAOYSA-N
XLogP	7.27
TPSA	141.00 Å²
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	654.90
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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),16,18,22-undecaene-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),16,18,22-undecaene-5,11,17,23-tetramine (CID 153419096) 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),16,18,22-undecaene-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),16,18,22-undecaene-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),16,18,22-undecaene-5,11,17,23-tetramine is CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCC)Cc1cc(N)cc(c1OCCC)CC1C=C(N)C=C(C2)C1OCCC.

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),16,18,22-undecaene-5,11,17,23-tetramine?

The InChIKey is FFBNAVIVNNAXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O4/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/h17-25,37H,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),16,18,22-undecaene-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),16,18,22-undecaene-5,11,17,23-tetramine has a molecular weight of 654.90 g/mol, XLogP of 7.27, 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),16,18,22-undecaene-5,11,17,23-tetramine is sourced from PubChem (CID 153419096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).