[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium

C36H48N12O4+4 — CID 101429579

IUPAC[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium
SMILESCOc1c2cc(N=C(N)N)cc1Cc1cc(/[NH+]=C(\N)[NH3+])cc(c1OC)Cc1cc(/[NH+]=C(\N)[NH3+])cc(c1OC)Cc1cc(N=C(N)N)cc(c1OC)C2
InChIInChI=1S/C36H44N12O4/c1-49-29-17-5-19-11-26(46-34(39)40)13-21(30(19)50-2)7-23-15-28(48-36(43)44)16-24(32(23)52-4)8-22-14-27(47-35(41)42)12-20(31(22)51-3)6-18(29)10-25(9-17)45-33(37)38/h9-16H,5-8H2,1-4H3,(H4,37,38,45)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/p+4
InChIKeyQBMWWIMINDFONQ-UHFFFAOYSA-R
MW712.86 g/mol
LogP-3.26
Rot. Bonds8

About [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium

[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium (PubChem CID 101429579) has the molecular formula C36H48N12O4+4 and a molecular weight of 712.86 g/mol. Its IUPAC name is [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium.

Molecular Properties

Compound Name[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium
PubChem CID101429579
Molecular FormulaC36H48N12O4+4
Molecular Weight712.86 g/mol
Exact Mass712.39
IUPAC Name[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium
SMILESCOc1c2cc(N=C(N)N)cc1Cc1cc(/[NH+]=C(\N)[NH3+])cc(c1OC)Cc1cc(/[NH+]=C(\N)[NH3+])cc(c1OC)Cc1cc(N=C(N)N)cc(c1OC)C2
InChIInChI=1S/C36H44N12O4/c1-49-29-17-5-19-11-26(46-34(39)40)13-21(30(19)50-2)7-23-15-28(48-36(43)44)16-24(32(23)52-4)8-22-14-27(47-35(41)42)12-20(31(22)51-3)6-18(29)10-25(9-17)45-33(37)38/h9-16H,5-8H2,1-4H3,(H4,37,38,45)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/p+4
InChIKeyQBMWWIMINDFONQ-UHFFFAOYSA-R
XLogP-3.26
TPSA300.98 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 5-3.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium?
The IUPAC name of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium (CID 101429579) is [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium.
What is the SMILES notation for [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium?
The canonical SMILES for [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium is COc1c2cc(N=C(N)N)cc1Cc1cc(/[NH+]=C(\N)[NH3+])cc(c1OC)Cc1cc(/[NH+]=C(\N)[NH3+])cc(c1OC)Cc1cc(N=C(N)N)cc(c1OC)C2.
What is the InChIKey of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium?
The InChIKey is QBMWWIMINDFONQ-UHFFFAOYSA-R. The full InChI is InChI=1S/C36H44N12O4/c1-49-29-17-5-19-11-26(46-34(39)40)13-21(30(19)50-2)7-23-15-28(48-36(43)44)16-24(32(23)52-4)8-22-14-27(47-35(41)42)12-20(31(22)51-3)6-18(29)10-25(9-17)45-33(37)38/h9-16H,5-8H2,1-4H3,(H4,37,38,45)(H4,39,40,46)(H4,41,42,47)(H4,43,44,48)/p+4.
What are the key properties of [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium?
[amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium has a molecular weight of 712.86 g/mol, XLogP of -3.26, 8 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(azaniumyl)methylidene]-[11-[amino(azaniumyl)methylidene]azaniumyl-17,23-bis(diaminomethylideneamino)-25,26,27,28-tetramethoxy-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]azanium is sourced from PubChem (CID 101429579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).