N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine

C112H160N6O12 — CID 101442431

IUPACN,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine
SMILESCCCOc1cc(/C=C/c2ccc(CNCCCN(CCCCN(CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C112H160N6O12/c1-13-65-119-101-77-97(78-102(120-66-14-2)109(101)127-73-21-9)51-39-89-31-43-93(44-32-89)85-113-55-27-61-117(62-28-56-114-86-94-45-33-90(34-46-94)40-52-98-79-103(121-67-15-3)110(128-74-22-10)104(80-98)122-68-16-4)59-25-26-60-118(63-29-57-115-87-95-47-35-91(36-48-95)41-53-99-81-105(123-69-17-5)111(129-75-23-11)106(82-99)124-70-18-6)64-30-58-116-88-96-49-37-92(38-50-96)42-54-100-83-107(125-71-19-7)112(130-76-24-12)108(84-100)126-72-20-8/h31-54,77-84,113-116H,13-30,55-76,85-88H2,1-12H3/b51-39+,52-40+,53-41+,54-42+
InChIKeyCWGKSRBSXYHIDF-LRVGJNHSSA-N
MW1782.54 g/mol
LogP25.24
Rot. Bonds73

About N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine

N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine (PubChem CID 101442431) has the molecular formula C112H160N6O12 and a molecular weight of 1782.54 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine
PubChem CID101442431
Molecular FormulaC112H160N6O12
Molecular Weight1782.54 g/mol
Exact Mass1781.21
IUPAC NameN,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine
SMILESCCCOc1cc(/C=C/c2ccc(CNCCCN(CCCCN(CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)cc2)cc(OCCC)c1OCCC
InChIInChI=1S/C112H160N6O12/c1-13-65-119-101-77-97(78-102(120-66-14-2)109(101)127-73-21-9)51-39-89-31-43-93(44-32-89)85-113-55-27-61-117(62-28-56-114-86-94-45-33-90(34-46-94)40-52-98-79-103(121-67-15-3)110(128-74-22-10)104(80-98)122-68-16-4)59-25-26-60-118(63-29-57-115-87-95-47-35-91(36-48-95)41-53-99-81-105(123-69-17-5)111(129-75-23-11)106(82-99)124-70-18-6)64-30-58-116-88-96-49-37-92(38-50-96)42-54-100-83-107(125-71-19-7)112(130-76-24-12)108(84-100)126-72-20-8/h31-54,77-84,113-116H,13-30,55-76,85-88H2,1-12H3/b51-39+,52-40+,53-41+,54-42+
InChIKeyCWGKSRBSXYHIDF-LRVGJNHSSA-N
XLogP25.24
TPSA165.36 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds73
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.54
LogP ≤ 525.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine?
The IUPAC name of N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine (CID 101442431) is N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine is CCCOc1cc(/C=C/c2ccc(CNCCCN(CCCCN(CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)CCCNCc3ccc(/C=C/c4cc(OCCC)c(OCCC)c(OCCC)c4)cc3)cc2)cc(OCCC)c1OCCC.
What is the InChIKey of N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine?
The InChIKey is CWGKSRBSXYHIDF-LRVGJNHSSA-N. The full InChI is InChI=1S/C112H160N6O12/c1-13-65-119-101-77-97(78-102(120-66-14-2)109(101)127-73-21-9)51-39-89-31-43-93(44-32-89)85-113-55-27-61-117(62-28-56-114-86-94-45-33-90(34-46-94)40-52-98-79-103(121-67-15-3)110(128-74-22-10)104(80-98)122-68-16-4)59-25-26-60-118(63-29-57-115-87-95-47-35-91(36-48-95)41-53-99-81-105(123-69-17-5)111(129-75-23-11)106(82-99)124-70-18-6)64-30-58-116-88-96-49-37-92(38-50-96)42-54-100-83-107(125-71-19-7)112(130-76-24-12)108(84-100)126-72-20-8/h31-54,77-84,113-116H,13-30,55-76,85-88H2,1-12H3/b51-39+,52-40+,53-41+,54-42+.
What are the key properties of N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine?
N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine has a molecular weight of 1782.54 g/mol, XLogP of 25.24, 73 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[3-[[4-[(E)-2-(3,4,5-tripropoxyphenyl)ethenyl]phenyl]methylamino]propyl]butane-1,4-diamine is sourced from PubChem (CID 101442431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).