3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine

C40H52N4O4 — CID 11158060

IUPAC3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
SMILESNCCCOc1c2cccc1Cc1cccc(c1OCCCN)Cc1cccc(c1OCCCN)Cc1cccc(c1OCCCN)C2
InChIInChI=1S/C40H52N4O4/c41-17-5-21-45-37-29-9-1-10-30(37)26-32-12-3-14-34(39(32)47-23-7-19-43)28-36-16-4-15-35(40(36)48-24-8-20-44)27-33-13-2-11-31(25-29)38(33)46-22-6-18-42/h1-4,9-16H,5-8,17-28,41-44H2
InChIKeyHZQULRZEBYYCJI-UHFFFAOYSA-N
MW652.88 g/mol
LogP5.27
Rot. Bonds16

About 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine

3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine (PubChem CID 11158060) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine.

Molecular Properties

Compound Name3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
PubChem CID11158060
Molecular FormulaC40H52N4O4
Molecular Weight652.88 g/mol
Exact Mass652.40
IUPAC Name3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
SMILESNCCCOc1c2cccc1Cc1cccc(c1OCCCN)Cc1cccc(c1OCCCN)Cc1cccc(c1OCCCN)C2
InChIInChI=1S/C40H52N4O4/c41-17-5-21-45-37-29-9-1-10-30(37)26-32-12-3-14-34(39(32)47-23-7-19-43)28-36-16-4-15-35(40(36)48-24-8-20-44)27-33-13-2-11-31(25-29)38(33)46-22-6-18-42/h1-4,9-16H,5-8,17-28,41-44H2
InChIKeyHZQULRZEBYYCJI-UHFFFAOYSA-N
XLogP5.27
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine?
The IUPAC name of 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine (CID 11158060) is 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine.
What is the SMILES notation for 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine?
The canonical SMILES for 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine is NCCCOc1c2cccc1Cc1cccc(c1OCCCN)Cc1cccc(c1OCCCN)Cc1cccc(c1OCCCN)C2.
What is the InChIKey of 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine?
The InChIKey is HZQULRZEBYYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c41-17-5-21-45-37-29-9-1-10-30(37)26-32-12-3-14-34(39(32)47-23-7-19-43)28-36-16-4-15-35(40(36)48-24-8-20-44)27-33-13-2-11-31(25-29)38(33)46-22-6-18-42/h1-4,9-16H,5-8,17-28,41-44H2.
What are the key properties of 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine?
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine has a molecular weight of 652.88 g/mol, XLogP of 5.27, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine is sourced from PubChem (CID 11158060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).