[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium

C48H64N12O8+4 — CID 101485896

IUPAC[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium
SMILESCCCOc1c2cc(C(=O)N=C(N)N)cc1Cc1cc(C(=O)/[NH+]=C(\N)[NH3+])cc(c1OCCC)Cc1cc(C(=O)/[NH+]=C(\N)[NH3+])cc(c1OCCC)Cc1cc(C(=O)N=C(N)N)cc(c1OCCC)C2
InChIInChI=1S/C48H60N12O8/c1-5-9-65-37-25-13-27-19-34(42(62)58-46(51)52)21-29(38(27)66-10-6-2)15-31-23-36(44(64)60-48(55)56)24-32(40(31)68-12-8-4)16-30-22-35(43(63)59-47(53)54)20-28(39(30)67-11-7-3)14-26(37)18-33(17-25)41(61)57-45(49)50/h17-24H,5-16H2,1-4H3,(H4,49,50,57,61)(H4,51,52,58,62)(H4,53,54,59,63)(H4,55,56,60,64)/p+4
InChIKeyNESIRWPXHQLTQX-UHFFFAOYSA-R
MW937.12 g/mol
LogP-2.10
Rot. Bonds16

About [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium

[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium (PubChem CID 101485896) has the molecular formula C48H64N12O8+4 and a molecular weight of 937.12 g/mol. Its IUPAC name is [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium.

Molecular Properties

Compound Name[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium
PubChem CID101485896
Molecular FormulaC48H64N12O8+4
Molecular Weight937.12 g/mol
Exact Mass936.49
IUPAC Name[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium
SMILESCCCOc1c2cc(C(=O)N=C(N)N)cc1Cc1cc(C(=O)/[NH+]=C(\N)[NH3+])cc(c1OCCC)Cc1cc(C(=O)/[NH+]=C(\N)[NH3+])cc(c1OCCC)Cc1cc(C(=O)N=C(N)N)cc(c1OCCC)C2
InChIInChI=1S/C48H60N12O8/c1-5-9-65-37-25-13-27-19-34(42(62)58-46(51)52)21-29(38(27)66-10-6-2)15-31-23-36(44(64)60-48(55)56)24-32(40(31)68-12-8-4)16-30-22-35(43(63)59-47(53)54)20-28(39(30)67-11-7-3)14-26(37)18-33(17-25)41(61)57-45(49)50/h17-24H,5-16H2,1-4H3,(H4,49,50,57,61)(H4,51,52,58,62)(H4,53,54,59,63)(H4,55,56,60,64)/p+4
InChIKeyNESIRWPXHQLTQX-UHFFFAOYSA-R
XLogP-2.10
TPSA369.26 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.12
LogP ≤ 5-2.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium with MolForge

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Related Compounds

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),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbonyl fluoride
CID 102254254
2-[[11,17,23-tris[(diaminomethylideneamino)methyl]-25,26,27,28-tetrapropoxy-5-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]methyl]guanidine
CID 139253495
2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-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]ethyl acetate
CID 102051802
49,50,51,52,53,54,55,56-octapropoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octol
CID 101022351
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-5-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]guanidine
CID 101429584
[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-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]urea
CID 101248169
17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[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-25,26-diol
CID 121199159
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),16,18,21(25),22-dodecaen-4-amine
CID 164667012
6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide
CID 102581862
ethyl 2-[[17-(2-ethoxy-2-oxoethoxy)-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl]oxy]acetate
CID 15447633
tetrasodium;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),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 132546783

Frequently Asked Questions

What is the IUPAC name of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium?
The IUPAC name of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium (CID 101485896) is [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium.
What is the SMILES notation for [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium?
The canonical SMILES for [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium is CCCOc1c2cc(C(=O)N=C(N)N)cc1Cc1cc(C(=O)/[NH+]=C(\N)[NH3+])cc(c1OCCC)Cc1cc(C(=O)/[NH+]=C(\N)[NH3+])cc(c1OCCC)Cc1cc(C(=O)N=C(N)N)cc(c1OCCC)C2.
What is the InChIKey of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium?
The InChIKey is NESIRWPXHQLTQX-UHFFFAOYSA-R. The full InChI is InChI=1S/C48H60N12O8/c1-5-9-65-37-25-13-27-19-34(42(62)58-46(51)52)21-29(38(27)66-10-6-2)15-31-23-36(44(64)60-48(55)56)24-32(40(31)68-12-8-4)16-30-22-35(43(63)59-47(53)54)20-28(39(30)67-11-7-3)14-26(37)18-33(17-25)41(61)57-45(49)50/h17-24H,5-16H2,1-4H3,(H4,49,50,57,61)(H4,51,52,58,62)(H4,53,54,59,63)(H4,55,56,60,64)/p+4.
What are the key properties of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium?
[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium has a molecular weight of 937.12 g/mol, XLogP of -2.10, 16 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumylcarbonyl-17,23-bis(diaminomethylidenecarbamoyl)-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-carbonyl]azanium is sourced from PubChem (CID 101485896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).