N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide

C68H79N4O6S2+ — CID 153489063

IUPACN-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide
SMILESCCCCC(CC)CSCCCC(=O)NC1=CC(=[N+]2c3ccc(C)cc3Oc3cc(C)ccc32)C=C/C1=C1\C(=O)C(c2ccc(N3c4ccc(C)cc4Oc4cc(C)ccc43)cc2NC(=O)CCCSCC(CC)CCCC)=C1O
InChIInChI=1S/C68H78N4O6S2/c1-9-13-17-47(11-3)41-79-33-15-19-63(73)69-53-39-49(71-55-29-21-43(5)35-59(55)77-60-36-44(6)22-30-56(60)71)25-27-51(53)65-67(75)66(68(65)76)52-28-26-50(40-54(52)70-64(74)20-16-34-80-42-48(12-4)18-14-10-2)72-57-31-23-45(7)37-61(57)78-62-38-46(8)24-32-58(62)72/h21-32,35-40,47-48H,9-20,33-34,41-42H2,1-8H3,(H2,69,70,73,74,75,76)/p+1
InChIKeyPACJRTLMAZWAIJ-UHFFFAOYSA-O
MW1112.54 g/mol
LogP17.69
Rot. Bonds24

About N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide

N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide (PubChem CID 153489063) has the molecular formula C68H79N4O6S2+ and a molecular weight of 1112.54 g/mol. Its IUPAC name is N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide.

Molecular Properties

Compound NameN-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide
PubChem CID153489063
Molecular FormulaC68H79N4O6S2+
Molecular Weight1112.54 g/mol
Exact Mass1111.54
IUPAC NameN-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide
SMILESCCCCC(CC)CSCCCC(=O)NC1=CC(=[N+]2c3ccc(C)cc3Oc3cc(C)ccc32)C=C/C1=C1\C(=O)C(c2ccc(N3c4ccc(C)cc4Oc4cc(C)ccc43)cc2NC(=O)CCCSCC(CC)CCCC)=C1O
InChIInChI=1S/C68H78N4O6S2/c1-9-13-17-47(11-3)41-79-33-15-19-63(73)69-53-39-49(71-55-29-21-43(5)35-59(55)77-60-36-44(6)22-30-56(60)71)25-27-51(53)65-67(75)66(68(65)76)52-28-26-50(40-54(52)70-64(74)20-16-34-80-42-48(12-4)18-14-10-2)72-57-31-23-45(7)37-61(57)78-62-38-46(8)24-32-58(62)72/h21-32,35-40,47-48H,9-20,33-34,41-42H2,1-8H3,(H2,69,70,73,74,75,76)/p+1
InChIKeyPACJRTLMAZWAIJ-UHFFFAOYSA-O
XLogP17.69
TPSA120.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.54
LogP ≤ 517.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide with MolForge

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Related Compounds

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CID 140934740
[4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium
CID 176545600
[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 157290007
N'-hydroxy-N-[(6Z)-6-[2-hydroxy-3-[2-[[4-(hydroxyamino)-4-oxobutanoyl]amino]-4-piperidin-1-ylphenyl]-4-oxocyclobut-2-en-1-ylidene]-3-piperidin-1-ium-1-ylidenecyclohexa-1,4-dien-1-yl]butanediamide
CID 174089548
[4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium
CID 176540321
N-[2-[2-hydroxy-3-(6-octanoylimino-4-piperidin-1-ylcyclohexa-2,4-dien-1-ylidene)-4-oxocyclobuten-1-yl]-5-piperidin-1-ylphenyl]octanamide
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1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea
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[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium
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CID 137295912
[3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium
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(6Z)-3-[N-(2-ethylhexyl)-2,4-dimethylanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 155760792

Frequently Asked Questions

What is the IUPAC name of N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide?
The IUPAC name of N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide (CID 153489063) is N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide.
What is the SMILES notation for N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide?
The canonical SMILES for N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide is CCCCC(CC)CSCCCC(=O)NC1=CC(=[N+]2c3ccc(C)cc3Oc3cc(C)ccc32)C=C/C1=C1\C(=O)C(c2ccc(N3c4ccc(C)cc4Oc4cc(C)ccc43)cc2NC(=O)CCCSCC(CC)CCCC)=C1O.
What is the InChIKey of N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide?
The InChIKey is PACJRTLMAZWAIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H78N4O6S2/c1-9-13-17-47(11-3)41-79-33-15-19-63(73)69-53-39-49(71-55-29-21-43(5)35-59(55)77-60-36-44(6)22-30-56(60)71)25-27-51(53)65-67(75)66(68(65)76)52-28-26-50(40-54(52)70-64(74)20-16-34-80-42-48(12-4)18-14-10-2)72-57-31-23-45(7)37-61(57)78-62-38-46(8)24-32-58(62)72/h21-32,35-40,47-48H,9-20,33-34,41-42H2,1-8H3,(H2,69,70,73,74,75,76)/p+1.
What are the key properties of N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide?
N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide has a molecular weight of 1112.54 g/mol, XLogP of 17.69, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6E)-3-(3,7-dimethylphenoxazin-10-ium-10-ylidene)-6-[3-[4-(3,7-dimethylphenoxazin-10-yl)-2-[4-(2-ethylhexylsulfanyl)butanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-1,4-dien-1-yl]-4-(2-ethylhexylsulfanyl)butanamide is sourced from PubChem (CID 153489063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).