N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine

C46H67N3 — CID 88530025

IUPACN-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine
SMILES[H]/N=C/C(CCCC1C=NCC1)C(CNC1C=CC2C=CC=CC2C1)C1CCC=C/C1=C(/C)C1CCC(C2CC=C(C)C(/C=C\CC)C2)CC1
InChIInChI=1S/C46H67N3/c1-4-5-12-39-28-41(19-18-33(39)2)38-22-20-36(21-23-38)34(3)44-16-8-9-17-45(44)46(42(30-47)15-10-11-35-26-27-48-31-35)32-49-43-25-24-37-13-6-7-14-40(37)29-43/h5-8,12-14,16,18,24-25,30-31,35-43,45-47,49H,4,9-11,15,17,19-23,26-29,32H2,1-3H3/b12-5-,44-34+,47-30+
InChIKeyXABRXBGEBURLAU-YIQKXWCUSA-N
MW662.06 g/mol
LogP11.43
Rot. Bonds14

About N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine

N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine (PubChem CID 88530025) has the molecular formula C46H67N3 and a molecular weight of 662.06 g/mol. Its IUPAC name is N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine
PubChem CID88530025
Molecular FormulaC46H67N3
Molecular Weight662.06 g/mol
Exact Mass661.53
IUPAC NameN-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine
SMILES[H]/N=C/C(CCCC1C=NCC1)C(CNC1C=CC2C=CC=CC2C1)C1CCC=C/C1=C(/C)C1CCC(C2CC=C(C)C(/C=C\CC)C2)CC1
InChIInChI=1S/C46H67N3/c1-4-5-12-39-28-41(19-18-33(39)2)38-22-20-36(21-23-38)34(3)44-16-8-9-17-45(44)46(42(30-47)15-10-11-35-26-27-48-31-35)32-49-43-25-24-37-13-6-7-14-40(37)29-43/h5-8,12-14,16,18,24-25,30-31,35-43,45-47,49H,4,9-11,15,17,19-23,26-29,32H2,1-3H3/b12-5-,44-34+,47-30+
InChIKeyXABRXBGEBURLAU-YIQKXWCUSA-N
XLogP11.43
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.06
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine?
The IUPAC name of N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine (CID 88530025) is N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine?
The canonical SMILES for N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine is [H]/N=C/C(CCCC1C=NCC1)C(CNC1C=CC2C=CC=CC2C1)C1CCC=C/C1=C(/C)C1CCC(C2CC=C(C)C(/C=C\CC)C2)CC1.
What is the InChIKey of N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine?
The InChIKey is XABRXBGEBURLAU-YIQKXWCUSA-N. The full InChI is InChI=1S/C46H67N3/c1-4-5-12-39-28-41(19-18-33(39)2)38-22-20-36(21-23-38)34(3)44-16-8-9-17-45(44)46(42(30-47)15-10-11-35-26-27-48-31-35)32-49-43-25-24-37-13-6-7-14-40(37)29-43/h5-8,12-14,16,18,24-25,30-31,35-43,45-47,49H,4,9-11,15,17,19-23,26-29,32H2,1-3H3/b12-5-,44-34+,47-30+.
What are the key properties of N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine?
N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine has a molecular weight of 662.06 g/mol, XLogP of 11.43, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[1-[4-[5-[(Z)-but-1-enyl]-4-methylcyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]-6-(3,4-dihydro-2H-pyrrol-4-yl)-3-methanimidoylhexyl]-1,2,4a,8a-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 88530025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).