6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide

C21H39N9O — CID 134404782

IUPAC6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCC/N=C(\N)CNCCCCCCCCN=C(N)N)nc1
InChIInChI=1S/C21H39N9O/c22-18(16-27-11-5-3-1-2-4-6-13-29-21(25)26)28-12-7-8-14-31-19-10-9-17(15-30-19)20(23)24/h9-10,15,27H,1-8,11-14,16H2,(H2,22,28)(H3,23,24)(H4,25,26,29)
InChIKeyDPDQEUXMLUMEDI-UHFFFAOYSA-N
MW433.61 g/mol
LogP1.09
Rot. Bonds18

About 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide

6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide (PubChem CID 134404782) has the molecular formula C21H39N9O and a molecular weight of 433.61 g/mol. Its IUPAC name is 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide
PubChem CID134404782
Molecular FormulaC21H39N9O
Molecular Weight433.61 g/mol
Exact Mass433.33
IUPAC Name6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCC/N=C(\N)CNCCCCCCCCN=C(N)N)nc1
InChIInChI=1S/C21H39N9O/c22-18(16-27-11-5-3-1-2-4-6-13-29-21(25)26)28-12-7-8-14-31-19-10-9-17(15-30-19)20(23)24/h9-10,15,27H,1-8,11-14,16H2,(H2,22,28)(H3,23,24)(H4,25,26,29)
InChIKeyDPDQEUXMLUMEDI-UHFFFAOYSA-N
XLogP1.09
TPSA186.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide?
The IUPAC name of 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide (CID 134404782) is 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide.
What is the SMILES notation for 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide?
The canonical SMILES for 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(OCCCC/N=C(\N)CNCCCCCCCCN=C(N)N)nc1.
What is the InChIKey of 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide?
The InChIKey is DPDQEUXMLUMEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N9O/c22-18(16-27-11-5-3-1-2-4-6-13-29-21(25)26)28-12-7-8-14-31-19-10-9-17(15-30-19)20(23)24/h9-10,15,27H,1-8,11-14,16H2,(H2,22,28)(H3,23,24)(H4,25,26,29).
What are the key properties of 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide?
6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide has a molecular weight of 433.61 g/mol, XLogP of 1.09, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-amino-2-[8-(diaminomethylideneamino)octylamino]ethylidene]amino]butoxy]pyridine-3-carboximidamide is sourced from PubChem (CID 134404782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).