(4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine

C50H78N2 — CID 122431217

IUPAC(4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine
SMILESC=CC[C@H](C)/C=C\CN(/C(C=C)=C/C=C(\C)C1(C2CC=C(N(C(=C)CC/C(C)=C\C)C3=CC[C@H](C)CC3)CC2)CCCCC1)C(CC)CC=C(C)C
InChIInChI=1S/C50H78N2/c1-12-20-41(8)21-19-38-51(46(14-3)30-22-39(5)6)47(15-4)33-26-43(10)50(36-17-16-18-37-50)45-28-34-49(35-29-45)52(44(11)27-23-40(7)13-2)48-31-24-42(9)25-32-48/h12-13,15,19,21-22,26,31,33-34,41-42,45-46H,1,4,11,14,16-18,20,23-25,27-30,32,35-38H2,2-3,5-10H3/b21-19-,40-13-,43-26+,47-33+/t41-,42-,45?,46?/m0/s1
InChIKeyXRBKSCJPZMSYKE-XTYDJRPMSA-N
MW707.19 g/mol
LogP15.11
Rot. Bonds20

About (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine

(4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine (PubChem CID 122431217) has the molecular formula C50H78N2 and a molecular weight of 707.19 g/mol. Its IUPAC name is (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine.

Molecular Properties

Compound Name(4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine
PubChem CID122431217
Molecular FormulaC50H78N2
Molecular Weight707.19 g/mol
Exact Mass706.62
IUPAC Name(4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine
SMILESC=CC[C@H](C)/C=C\CN(/C(C=C)=C/C=C(\C)C1(C2CC=C(N(C(=C)CC/C(C)=C\C)C3=CC[C@H](C)CC3)CC2)CCCCC1)C(CC)CC=C(C)C
InChIInChI=1S/C50H78N2/c1-12-20-41(8)21-19-38-51(46(14-3)30-22-39(5)6)47(15-4)33-26-43(10)50(36-17-16-18-37-50)45-28-34-49(35-29-45)52(44(11)27-23-40(7)13-2)48-31-24-42(9)25-32-48/h12-13,15,19,21-22,26,31,33-34,41-42,45-46H,1,4,11,14,16-18,20,23-25,27-30,32,35-38H2,2-3,5-10H3/b21-19-,40-13-,43-26+,47-33+/t41-,42-,45?,46?/m0/s1
InChIKeyXRBKSCJPZMSYKE-XTYDJRPMSA-N
XLogP15.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.19
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine?
The IUPAC name of (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine (CID 122431217) is (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine.
What is the SMILES notation for (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine?
The canonical SMILES for (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine is C=CC[C@H](C)/C=C\CN(/C(C=C)=C/C=C(\C)C1(C2CC=C(N(C(=C)CC/C(C)=C\C)C3=CC[C@H](C)CC3)CC2)CCCCC1)C(CC)CC=C(C)C.
What is the InChIKey of (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine?
The InChIKey is XRBKSCJPZMSYKE-XTYDJRPMSA-N. The full InChI is InChI=1S/C50H78N2/c1-12-20-41(8)21-19-38-51(46(14-3)30-22-39(5)6)47(15-4)33-26-43(10)50(36-17-16-18-37-50)45-28-34-49(35-29-45)52(44(11)27-23-40(7)13-2)48-31-24-42(9)25-32-48/h12-13,15,19,21-22,26,31,33-34,41-42,45-46H,1,4,11,14,16-18,20,23-25,27-30,32,35-38H2,2-3,5-10H3/b21-19-,40-13-,43-26+,47-33+/t41-,42-,45?,46?/m0/s1.
What are the key properties of (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine?
(4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine has a molecular weight of 707.19 g/mol, XLogP of 15.11, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine is sourced from PubChem (CID 122431217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).