N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine

C50H72N2O6 — CID 10533351

IUPACN-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine
SMILESCCCCCCC/N=C/c1c(OC)c(OC)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)c(/C=N/CCCCCCC)c4c3OC)c(OC)c12
InChIInChI=1S/C50H72N2O6/c1-15-17-19-21-23-25-51-29-37-43-35(39(31(3)4)49(57-13)45(37)53-9)27-33(7)41(47(43)55-11)42-34(8)28-36-40(32(5)6)50(58-14)46(54-10)38(44(36)48(42)56-12)30-52-26-24-22-20-18-16-2/h27-32H,15-26H2,1-14H3/b51-29+,52-30+
InChIKeyKXXUSPAMAAVHRC-ZAPSCIJBSA-N
MW797.13 g/mol
LogP13.35
Rot. Bonds23

About N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine

N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine (PubChem CID 10533351) has the molecular formula C50H72N2O6 and a molecular weight of 797.13 g/mol. Its IUPAC name is N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine.

Molecular Properties

Compound NameN-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine
PubChem CID10533351
Molecular FormulaC50H72N2O6
Molecular Weight797.13 g/mol
Exact Mass796.54
IUPAC NameN-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine
SMILESCCCCCCC/N=C/c1c(OC)c(OC)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)c(/C=N/CCCCCCC)c4c3OC)c(OC)c12
InChIInChI=1S/C50H72N2O6/c1-15-17-19-21-23-25-51-29-37-43-35(39(31(3)4)49(57-13)45(37)53-9)27-33(7)41(47(43)55-11)42-34(8)28-36-40(32(5)6)50(58-14)46(54-10)38(44(36)48(42)56-12)30-52-26-24-22-20-18-16-2/h27-32H,15-26H2,1-14H3/b51-29+,52-30+
InChIKeyKXXUSPAMAAVHRC-ZAPSCIJBSA-N
XLogP13.35
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.13
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine?
The IUPAC name of N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine (CID 10533351) is N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine.
What is the SMILES notation for N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine?
The canonical SMILES for N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine is CCCCCCC/N=C/c1c(OC)c(OC)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(OC)c(OC)c(/C=N/CCCCCCC)c4c3OC)c(OC)c12.
What is the InChIKey of N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine?
The InChIKey is KXXUSPAMAAVHRC-ZAPSCIJBSA-N. The full InChI is InChI=1S/C50H72N2O6/c1-15-17-19-21-23-25-51-29-37-43-35(39(31(3)4)49(57-13)45(37)53-9)27-33(7)41(47(43)55-11)42-34(8)28-36-40(32(5)6)50(58-14)46(54-10)38(44(36)48(42)56-12)30-52-26-24-22-20-18-16-2/h27-32H,15-26H2,1-14H3/b51-29+,52-30+.
What are the key properties of N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine?
N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine has a molecular weight of 797.13 g/mol, XLogP of 13.35, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1-[7-[8-(heptyliminomethyl)-1,6,7-trimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trimethoxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methanimine is sourced from PubChem (CID 10533351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).