31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine

C65H95N5O5 — CID 134982389

IUPAC31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine
SMILESCC(C)CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)C2
InChIInChI=1S/C65H95N5O5/c1-41(2)16-11-21-71-61-46-26-48-33-57(67)35-50(62(48)72-22-12-17-42(3)4)28-52-37-59(69)39-54(64(52)74-24-14-19-44(7)8)30-55-40-60(70)38-53(65(55)75-25-15-20-45(9)10)29-51-36-58(68)34-49(27-47(61)32-56(66)31-46)63(51)73-23-13-18-43(5)6/h31-45H,11-30,66-70H2,1-10H3
InChIKeyBYWAKXJIWMXBEA-UHFFFAOYSA-N
MW1026.50 g/mol
LogP14.94
Rot. Bonds25

About 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine

31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine (PubChem CID 134982389) has the molecular formula C65H95N5O5 and a molecular weight of 1026.50 g/mol. Its IUPAC name is 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine.

Molecular Properties

Compound Name31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine
PubChem CID134982389
Molecular FormulaC65H95N5O5
Molecular Weight1026.50 g/mol
Exact Mass1025.73
IUPAC Name31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine
SMILESCC(C)CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)C2
InChIInChI=1S/C65H95N5O5/c1-41(2)16-11-21-71-61-46-26-48-33-57(67)35-50(62(48)72-22-12-17-42(3)4)28-52-37-59(69)39-54(64(52)74-24-14-19-44(7)8)30-55-40-60(70)38-53(65(55)75-25-15-20-45(9)10)29-51-36-58(68)34-49(27-47(61)32-56(66)31-46)63(51)73-23-13-18-43(5)6/h31-45H,11-30,66-70H2,1-10H3
InChIKeyBYWAKXJIWMXBEA-UHFFFAOYSA-N
XLogP14.94
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.50
LogP ≤ 514.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine?
The IUPAC name of 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine (CID 134982389) is 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine.
What is the SMILES notation for 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine?
The canonical SMILES for 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine is CC(C)CCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)Cc1cc(N)cc(c1OCCCC(C)C)C2.
What is the InChIKey of 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine?
The InChIKey is BYWAKXJIWMXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H95N5O5/c1-41(2)16-11-21-71-61-46-26-48-33-57(67)35-50(62(48)72-22-12-17-42(3)4)28-52-37-59(69)39-54(64(52)74-24-14-19-44(7)8)30-55-40-60(70)38-53(65(55)75-25-15-20-45(9)10)29-51-36-58(68)34-49(27-47(61)32-56(66)31-46)63(51)73-23-13-18-43(5)6/h31-45H,11-30,66-70H2,1-10H3.
What are the key properties of 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine?
31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine has a molecular weight of 1026.50 g/mol, XLogP of 14.94, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine is sourced from PubChem (CID 134982389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).