N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine

C108H159N3O9 — CID 102194526

IUPACN-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C108H159N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-79-112-100-67-55-94(56-68-100)91-109-97-61-73-103(74-62-97)115-82-52-85-118-106-88-107(119-86-53-83-116-104-75-63-98(64-76-104)110-92-95-57-69-101(70-58-95)113-80-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)90-108(89-106)120-87-54-84-117-105-77-65-99(66-78-105)111-93-96-59-71-102(72-60-96)114-81-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-78,88-93H,4-54,79-87H2,1-3H3/b109-91+,110-92+,111-93+
InChIKeyCSTVNSPFQVHEQX-BXKSUWFSSA-N
MW1643.47 g/mol
LogP32.40
Rot. Bonds78

About N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine

N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine (PubChem CID 102194526) has the molecular formula C108H159N3O9 and a molecular weight of 1643.47 g/mol. Its IUPAC name is N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine
PubChem CID102194526
Molecular FormulaC108H159N3O9
Molecular Weight1643.47 g/mol
Exact Mass1642.21
IUPAC NameN-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C108H159N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-79-112-100-67-55-94(56-68-100)91-109-97-61-73-103(74-62-97)115-82-52-85-118-106-88-107(119-86-53-83-116-104-75-63-98(64-76-104)110-92-95-57-69-101(70-58-95)113-80-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)90-108(89-106)120-87-54-84-117-105-77-65-99(66-78-105)111-93-96-59-71-102(72-60-96)114-81-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-78,88-93H,4-54,79-87H2,1-3H3/b109-91+,110-92+,111-93+
InChIKeyCSTVNSPFQVHEQX-BXKSUWFSSA-N
XLogP32.40
TPSA120.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds78
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.47
LogP ≤ 532.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine?
The IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine (CID 102194526) is N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine.
What is the SMILES notation for N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine?
The canonical SMILES for N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine is CCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine?
The InChIKey is CSTVNSPFQVHEQX-BXKSUWFSSA-N. The full InChI is InChI=1S/C108H159N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-79-112-100-67-55-94(56-68-100)91-109-97-61-73-103(74-62-97)115-82-52-85-118-106-88-107(119-86-53-83-116-104-75-63-98(64-76-104)110-92-95-57-69-101(70-58-95)113-80-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)90-108(89-106)120-87-54-84-117-105-77-65-99(66-78-105)111-93-96-59-71-102(72-60-96)114-81-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h55-78,88-93H,4-54,79-87H2,1-3H3/b109-91+,110-92+,111-93+.
What are the key properties of N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine?
N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine has a molecular weight of 1643.47 g/mol, XLogP of 32.40, 78 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3,5-bis[3-[4-[(4-octadecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octadecoxyphenyl)methanimine is sourced from PubChem (CID 102194526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).