2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride

C60H96Cl4N12O4 — CID 25099084

IUPAC2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride
SMILESCC(C)(C)c1cc2c(OCCCN=C(N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)C2.Cl.Cl.Cl.Cl
InChIInChI=1S/C60H92N12O4.4ClH/c1-57(2,3)45-29-37-25-39-31-46(58(4,5)6)33-41(50(39)74-22-14-18-70-54(63)64)27-43-35-48(60(10,11)12)36-44(52(43)76-24-16-20-72-56(67)68)28-42-34-47(59(7,8)9)32-40(51(42)75-23-15-19-71-55(65)66)26-38(30-45)49(37)73-21-13-17-69-53(61)62;;;;/h29-36H,13-28H2,1-12H3,(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72);4*1H
InChIKeyKJPKTWXBKMTHQM-UHFFFAOYSA-N
MW1191.32 g/mol
LogP9.41
Rot. Bonds20

About 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride

2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride (PubChem CID 25099084) has the molecular formula C60H96Cl4N12O4 and a molecular weight of 1191.32 g/mol. Its IUPAC name is 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride.

Molecular Properties

Compound Name2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride
PubChem CID25099084
Molecular FormulaC60H96Cl4N12O4
Molecular Weight1191.32 g/mol
Exact Mass1188.64
IUPAC Name2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride
SMILESCC(C)(C)c1cc2c(OCCCN=C(N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)C2.Cl.Cl.Cl.Cl
InChIInChI=1S/C60H92N12O4.4ClH/c1-57(2,3)45-29-37-25-39-31-46(58(4,5)6)33-41(50(39)74-22-14-18-70-54(63)64)27-43-35-48(60(10,11)12)36-44(52(43)76-24-16-20-72-56(67)68)28-42-34-47(59(7,8)9)32-40(51(42)75-23-15-19-71-55(65)66)26-38(30-45)49(37)73-21-13-17-69-53(61)62;;;;/h29-36H,13-28H2,1-12H3,(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72);4*1H
InChIKeyKJPKTWXBKMTHQM-UHFFFAOYSA-N
XLogP9.41
TPSA294.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.32
LogP ≤ 59.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride?
The IUPAC name of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride (CID 25099084) is 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride.
What is the SMILES notation for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride?
The canonical SMILES for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride is CC(C)(C)c1cc2c(OCCCN=C(N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)Cc1cc(C(C)(C)C)cc(c1OCCCN=C(N)N)C2.Cl.Cl.Cl.Cl.
What is the InChIKey of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride?
The InChIKey is KJPKTWXBKMTHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92N12O4.4ClH/c1-57(2,3)45-29-37-25-39-31-46(58(4,5)6)33-41(50(39)74-22-14-18-70-54(63)64)27-43-35-48(60(10,11)12)36-44(52(43)76-24-16-20-72-56(67)68)28-42-34-47(59(7,8)9)32-40(51(42)75-23-15-19-71-55(65)66)26-38(30-45)49(37)73-21-13-17-69-53(61)62;;;;/h29-36H,13-28H2,1-12H3,(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)(H4,67,68,72);4*1H.
What are the key properties of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride?
2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride has a molecular weight of 1191.32 g/mol, XLogP of 9.41, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(diaminomethylideneamino)propoxy]-25-pentacyclo[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-dodecaenyl]oxy]propyl]guanidine;tetrahydrochloride is sourced from PubChem (CID 25099084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).