25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine

C40H50N2O4 — CID 10484033

IUPAC25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine
SMILESCCCOc1c2cccc1Cc1cc(N)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(N)cc(c1OCCC)C2
InChIInChI=1S/C40H50N2O4/c1-5-15-43-37-27-11-9-12-28(37)20-32-24-36(42)26-34(40(32)46-18-8-4)22-30-14-10-13-29(38(30)44-16-6-2)21-33-25-35(41)23-31(19-27)39(33)45-17-7-3/h9-14,23-26H,5-8,15-22,41-42H2,1-4H3
InChIKeyVYVMNSKCVGCAFZ-UHFFFAOYSA-N
MW622.85 g/mol
LogP8.68
Rot. Bonds12

About 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine

25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine (PubChem CID 10484033) has the molecular formula C40H50N2O4 and a molecular weight of 622.85 g/mol. Its IUPAC name is 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine.

Molecular Properties

Compound Name25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine
PubChem CID10484033
Molecular FormulaC40H50N2O4
Molecular Weight622.85 g/mol
Exact Mass622.38
IUPAC Name25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine
SMILESCCCOc1c2cccc1Cc1cc(N)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(N)cc(c1OCCC)C2
InChIInChI=1S/C40H50N2O4/c1-5-15-43-37-27-11-9-12-28(37)20-32-24-36(42)26-34(40(32)46-18-8-4)22-30-14-10-13-29(38(30)44-16-6-2)21-33-25-35(41)23-31(19-27)39(33)45-17-7-3/h9-14,23-26H,5-8,15-22,41-42H2,1-4H3
InChIKeyVYVMNSKCVGCAFZ-UHFFFAOYSA-N
XLogP8.68
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine with MolForge

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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(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine?
The IUPAC name of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine (CID 10484033) is 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine.
What is the SMILES notation for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine?
The canonical SMILES for 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine is CCCOc1c2cccc1Cc1cc(N)cc(c1OCCC)Cc1cccc(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(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine?
The InChIKey is VYVMNSKCVGCAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O4/c1-5-15-43-37-27-11-9-12-28(37)20-32-24-36(42)26-34(40(32)46-18-8-4)22-30-14-10-13-29(38(30)44-16-6-2)21-33-25-35(41)23-31(19-27)39(33)45-17-7-3/h9-14,23-26H,5-8,15-22,41-42H2,1-4H3.
What are the key properties of 25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine?
25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine has a molecular weight of 622.85 g/mol, XLogP of 8.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-diamine is sourced from PubChem (CID 10484033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).