[(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium

C27H41N6O5S+ — CID 143014741

IUPAC[(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium
SMILESCCC/C([NH3+])=C/CCCCCC(=O)NCCNC(=O)C1=CC=C(NC/N=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C27H40N6O5S/c1-2-9-23(28)11-5-3-4-6-13-26(34)30-16-17-31-27(35)22-14-15-25(32-19-22)33-20-29-18-21-10-7-8-12-24(21)39(36,37)38/h7-8,10-12,14-15,18,32-33H,2-6,9,13,16-17,19-20,28H2,1H3,(H,30,34)(H,31,35)(H,36,37,38)/p+1/b23-11-,29-18+
InChIKeyYPXOZLNNSDZVCF-WYCKEFRSSA-O
MW561.73 g/mol
LogP1.38
Rot. Bonds17

About [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium

[(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium (PubChem CID 143014741) has the molecular formula C27H41N6O5S+ and a molecular weight of 561.73 g/mol. Its IUPAC name is [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium.

Molecular Properties

Compound Name[(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium
PubChem CID143014741
Molecular FormulaC27H41N6O5S+
Molecular Weight561.73 g/mol
Exact Mass561.29
IUPAC Name[(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium
SMILESCCC/C([NH3+])=C/CCCCCC(=O)NCCNC(=O)C1=CC=C(NC/N=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C27H40N6O5S/c1-2-9-23(28)11-5-3-4-6-13-26(34)30-16-17-31-27(35)22-14-15-25(32-19-22)33-20-29-18-21-10-7-8-12-24(21)39(36,37)38/h7-8,10-12,14-15,18,32-33H,2-6,9,13,16-17,19-20,28H2,1H3,(H,30,34)(H,31,35)(H,36,37,38)/p+1/b23-11-,29-18+
InChIKeyYPXOZLNNSDZVCF-WYCKEFRSSA-O
XLogP1.38
TPSA176.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium?
The IUPAC name of [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium (CID 143014741) is [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium.
What is the SMILES notation for [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium?
The canonical SMILES for [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium is CCC/C([NH3+])=C/CCCCCC(=O)NCCNC(=O)C1=CC=C(NC/N=C/c2ccccc2S(=O)(=O)O)NC1.
What is the InChIKey of [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium?
The InChIKey is YPXOZLNNSDZVCF-WYCKEFRSSA-O. The full InChI is InChI=1S/C27H40N6O5S/c1-2-9-23(28)11-5-3-4-6-13-26(34)30-16-17-31-27(35)22-14-15-25(32-19-22)33-20-29-18-21-10-7-8-12-24(21)39(36,37)38/h7-8,10-12,14-15,18,32-33H,2-6,9,13,16-17,19-20,28H2,1H3,(H,30,34)(H,31,35)(H,36,37,38)/p+1/b23-11-,29-18+.
What are the key properties of [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium?
[(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium has a molecular weight of 561.73 g/mol, XLogP of 1.38, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-11-oxo-11-[2-[[6-[[(E)-(2-sulfophenyl)methylideneamino]methylamino]-1,2-dihydropyridine-3-carbonyl]amino]ethylamino]undec-4-en-4-yl]azanium is sourced from PubChem (CID 143014741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).