N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide

C22H26N4O3 — CID 142009832

IUPACN-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
SMILESC/C(N)=N\[C@@H](CCCCNC(=O)C1c2ccccc2Oc2ccccc21)C(N)=O
InChIInChI=1S/C22H26N4O3/c1-14(23)26-17(21(24)27)10-6-7-13-25-22(28)20-15-8-2-4-11-18(15)29-19-12-5-3-9-16(19)20/h2-5,8-9,11-12,17,20H,6-7,10,13H2,1H3,(H2,23,26)(H2,24,27)(H,25,28)/t17-/m0/s1
InChIKeyGOQMEEUHRNWTPR-KRWDZBQOSA-N
MW394.48 g/mol
LogP2.44
Rot. Bonds8

About N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide

N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide (PubChem CID 142009832) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
PubChem CID142009832
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
SMILESC/C(N)=N\[C@@H](CCCCNC(=O)C1c2ccccc2Oc2ccccc21)C(N)=O
InChIInChI=1S/C22H26N4O3/c1-14(23)26-17(21(24)27)10-6-7-13-25-22(28)20-15-8-2-4-11-18(15)29-19-12-5-3-9-16(19)20/h2-5,8-9,11-12,17,20H,6-7,10,13H2,1H3,(H2,23,26)(H2,24,27)(H,25,28)/t17-/m0/s1
InChIKeyGOQMEEUHRNWTPR-KRWDZBQOSA-N
XLogP2.44
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide (CID 142009832) is N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide is C/C(N)=N\[C@@H](CCCCNC(=O)C1c2ccccc2Oc2ccccc21)C(N)=O.
What is the InChIKey of N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?
The InChIKey is GOQMEEUHRNWTPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(23)26-17(21(24)27)10-6-7-13-25-22(28)20-15-8-2-4-11-18(15)29-19-12-5-3-9-16(19)20/h2-5,8-9,11-12,17,20H,6-7,10,13H2,1H3,(H2,23,26)(H2,24,27)(H,25,28)/t17-/m0/s1.
What are the key properties of N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?
N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-amino-5-(1-aminoethylideneamino)-6-oxohexyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 142009832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).